CID 5906676

Nsc5774

Structural Information

Molecular Formula
C16H15N3O4S
SMILES
C/C(=N/NS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-])/C=C/C2=CC=CC=C2
InChI
InChI=1S/C16H15N3O4S/c1-13(7-8-14-5-3-2-4-6-14)17-18-24(22,23)16-11-9-15(10-12-16)19(20)21/h2-12,18H,1H3/b8-7+,17-13-
InChIKey
QJPWWLHVQGVEDY-CLAZAQNWSA-N
Compound name
4-nitro-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.07834 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.08562 176.4
[M+Na]+ 368.06756 180.6
[M-H]- 344.07106 183.8
[M+NH4]+ 363.11216 188.3
[M+K]+ 384.04150 171.8
[M+H-H2O]+ 328.07560 171.9
[M+HCOO]- 390.07654 197.6
[M+CH3COO]- 404.09219 206.7
[M+Na-2H]- 366.05301 183.1
[M]+ 345.07779 175.7
[M]- 345.07889 175.7
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.