CID 6284810

Nsc649823

Structural Information

Molecular Formula
C23H22N9O7S
SMILES
C[N+](C)(C)CC(=O)N/N=C(\CC1=NC2=C(C=C(C=C2)[N+](=O)[O-])NC1=O)/C(=O)NC3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C23H21N9O7S/c1-32(2,3)11-20(33)29-28-18(10-17-21(34)25-16-8-12(30(36)37)4-6-14(16)24-17)22(35)27-23-26-15-7-5-13(31(38)39)9-19(15)40-23/h4-9H,10-11H2,1-3H3,(H2-,25,26,27,29,33,34,35)/p+1
InChIKey
OLZXYDZVBCSEJV-UHFFFAOYSA-O
Compound name
trimethyl-[2-[(2E)-2-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.1363 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.14358 213.6
[M+Na]+ 591.12552 211.8
[M-H]- 567.12902 219.1
[M+NH4]+ 586.17012 213.3
[M+K]+ 607.09946 195.6
[M+H-H2O]+ 551.13356 213.5
[M+HCOO]- 613.13450 228.2
[M+CH3COO]- 627.15015 239.4
[M+Na-2H]- 589.11097 230.1
[M]+ 568.13575 210.5
[M]- 568.13685 210.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.