CID 212890

25339-05-3

Structural Information

Molecular Formula
C30H21N7O12S3
SMILES
C1=CC=C(C=C1)NS(=O)(=O)C2=C(C3=C(C=C2)NC4=C3C(=C(C(=C4S(=O)(=O)NC5=CC=CC=C5)[N+](=O)[O-])S(=O)(=O)NC6=CC=CC=C6)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C30H21N7O12S3/c38-35(39)26-22(50(44,45)32-18-10-4-1-5-11-18)17-16-21-23(26)24-25(31-21)29(51(46,47)33-19-12-6-2-7-13-19)28(37(42)43)30(27(24)36(40)41)52(48,49)34-20-14-8-3-9-15-20/h1-17,31-34H
InChIKey
CQYFJPTYYROEFK-UHFFFAOYSA-N
Compound name
2,4,5-trinitro-1-N,3-N,6-N-triphenyl-9H-carbazole-1,3,6-trisulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

767.041 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.04828 237.3
[M+Na]+ 790.03022 244.8
[M+NH4]+ 785.07482 242.9
[M+K]+ 806.00416 243.2
[M-H]- 766.03372 237.7
[M+Na-2H]- 788.01567 263.0
[M]+ 767.04045 241.2
[M]- 767.04155 241.2
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.