PubChemLite - Nsc657782 (C30H26N10S2)

Structural Information

Molecular Formula

SMILES

C[N+]1=C2N(C=CS2)C=C1C3=CC=C(C=C3)/C=N/NC4=NC(=NC=C4)N/N=C/C5=CC=C(C=C5)C6=CN7C=CSC7=[N+]6C

InChI

InChI=1S/C30H26N10S2/c1-37-25(19-39-13-15-41-29(37)39)23-7-3-21(4-8-23)17-32-35-27-11-12-31-28(34-27)36-33-18-22-5-9-24(10-6-22)26-20-40-14-16-42-30(40)38(26)2/h3-20H,1-2H3,(H2,31,34,35,36)/q+2/b32-17+,33-18+

InChIKey

QERJUWCCWJVGSS-NIRJMVPRSA-N

Compound name

2-N,4-N-bis[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	591.18562	224.9
[M+Na]+	613.16756	236.9
[M-H]-	589.17106	242.3
[M+NH4]+	608.21216	231.0
[M+K]+	629.14150	219.1
[M+H-H2O]+	573.17560	221.7
[M+HCOO]-	635.17654	243.6
[M+CH3COO]-	649.19219	233.4
[M+Na-2H]-	611.15301	230.9
[M]+	590.17779	233.1
[M]-	590.17889	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.18562

224.9

[M+Na]+

613.16756

236.9

[M-H]-

589.17106

242.3

[M+NH4]+

608.21216

231.0

[M+K]+

629.14150

219.1

[M+H-H2O]+

573.17560

221.7

[M+HCOO]-

635.17654

243.6

[M+CH3COO]-

649.19219

233.4

[M+Na-2H]-

611.15301

230.9

[M]+

590.17779

233.1

[M]-

590.17889

233.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc657782

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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