PubChemLite - Brn 5840829 (C23H27N5O5S)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=CC=C(O1)CSCCNC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])NCC3=CC=CC=C3

InChI

InChI=1S/C23H27N5O5S/c1-26(2)15-18-8-9-19(33-18)16-34-11-10-24-20-12-21(25-14-17-6-4-3-5-7-17)23(28(31)32)13-22(20)27(29)30/h3-9,12-13,24-25H,10-11,14-16H2,1-2H3

InChIKey

ZXWMHVSJDRFKHN-UHFFFAOYSA-N

Compound name

3-N-benzyl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitrobenzene-1,3-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]+	486.18056	215.6
[M+Na]+	508.16250	214.6
[M-H]-	484.16600	225.5
[M+NH4]+	503.20710	220.4
[M+K]+	524.13644	203.0
[M+H-H2O]+	468.17054	212.8
[M+HCOO]-	530.17148	236.6
[M+CH3COO]-	544.18713	235.4
[M+Na-2H]-	506.14795	220.1
[M]+	485.17273	215.7
[M]-	485.17383	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.18056

215.6

[M+Na]+

508.16250

214.6

[M-H]-

484.16600

225.5

[M+NH4]+

503.20710

220.4

[M+K]+

524.13644

203.0

[M+H-H2O]+

468.17054

212.8

[M+HCOO]-

530.17148

236.6

[M+CH3COO]-

544.18713

235.4

[M+Na-2H]-

506.14795

220.1

[M]+

485.17273

215.7

[M]-

485.17383

215.7

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

Brn 5840829

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe