CID 135429931

Chembl1958443

Structural Information

Molecular Formula
C13H10ClN3O5S
SMILES
C1=CC(=C(C(=C1)[N+](=O)[O-])O)/C=N/NS(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H10ClN3O5S/c14-10-4-6-11(7-5-10)23(21,22)16-15-8-9-2-1-3-12(13(9)18)17(19)20/h1-8,16,18H/b15-8+
InChIKey
VBVMOMGAPOAISS-OVCLIPMQSA-N
Compound name
4-chloro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

355.00296 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.01024 173.4
[M+Na]+ 377.99218 180.0
[M-H]- 353.99568 180.3
[M+NH4]+ 373.03678 185.5
[M+K]+ 393.96612 170.5
[M+H-H2O]+ 338.00022 170.8
[M+HCOO]- 400.00116 190.5
[M+CH3COO]- 414.01681 204.3
[M+Na-2H]- 375.97763 180.8
[M]+ 355.00241 175.6
[M]- 355.00351 175.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe