CID 6243773

31790-00-8

Structural Information

Molecular Formula
C19H14ClN3O4S
SMILES
C1=CC=C(C=C1)/C(=N\S(=O)(=O)C2=CC=C(C=C2)Cl)/NC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H14ClN3O4S/c20-15-9-11-18(12-10-15)28(26,27)22-19(14-5-2-1-3-6-14)21-16-7-4-8-17(13-16)23(24)25/h1-13H,(H,21,22)
InChIKey
CPTAQAUPTREQER-UHFFFAOYSA-N
Compound name
N'-(4-chlorophenyl)sulfonyl-N-(3-nitrophenyl)benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.03937 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.04665 192.8
[M+Na]+ 438.02859 197.5
[M-H]- 414.03209 203.1
[M+NH4]+ 433.07319 202.3
[M+K]+ 454.00253 187.4
[M+H-H2O]+ 398.03663 188.1
[M+HCOO]- 460.03757 209.5
[M+CH3COO]- 474.05322 217.5
[M+Na-2H]- 436.01404 199.5
[M]+ 415.03882 194.1
[M]- 415.03992 194.1
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.