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 222.0
[M+Na]+ 790.03022 235.3
[M-H]- 766.03372 230.9
[M+NH4]+ 785.07482 232.8
[M+K]+ 806.00416 229.3
[M+H-H2O]+ 750.03826 213.4
[M+HCOO]- 812.03920 234.4
[M+CH3COO]- 826.05485 257.5
[M+Na-2H]- 788.01567 264.5
[M]+ 767.04045 293.9
[M]- 767.04155 293.9
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.