PubChemLite - 119457-27-1 (C29H23BrN6O2)

Structural Information

Molecular Formula

SMILES

CC\1=NN(C(=O)/C1=C/C2=CC=C(C=C2)N(C)C)C(=O)CN3C4=C(C=C(C=C4)Br)C5=NC6=CC=CC=C6N=C53

InChI

InChI=1S/C29H23BrN6O2/c1-17-21(14-18-8-11-20(12-9-18)34(2)3)29(38)36(33-17)26(37)16-35-25-13-10-19(30)15-22(25)27-28(35)32-24-7-5-4-6-23(24)31-27/h4-15H,16H2,1-3H3/b21-14+

InChIKey

IFBXJDSFVZPFOH-KGENOOAVSA-N

Compound name

(4E)-2-[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one

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]+	567.11385	230.8
[M+Na]+	589.09579	243.3
[M-H]-	565.09929	242.2
[M+NH4]+	584.14039	239.1
[M+K]+	605.06973	230.0
[M+H-H2O]+	549.10383	226.0
[M+HCOO]-	611.10477	245.1
[M+CH3COO]-	625.12042	239.9
[M+Na-2H]-	587.08124	230.1
[M]+	566.10602	254.4
[M]-	566.10712	254.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.11385

230.8

[M+Na]+

589.09579

243.3

[M-H]-

565.09929

242.2

[M+NH4]+

584.14039

239.1

[M+K]+

605.06973

230.0

[M+H-H2O]+

549.10383

226.0

[M+HCOO]-

611.10477

245.1

[M+CH3COO]-

625.12042

239.9

[M+Na-2H]-

587.08124

230.1

[M]+

566.10602

254.4

[M]-

566.10712

254.4

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

119457-27-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe