CID 72118

Schembl1813720

Structural Information

Molecular Formula
C15H17ClN3O3S
SMILES
CC1=CC(=[N+](C(=C1)C)NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C
InChI
InChI=1S/C15H16ClN3O3S/c1-9-6-10(2)19(11(3)7-9)18-15(20)12-4-5-13(16)14(8-12)23(17,21)22/h4-8H,1-3H3,(H2-,17,18,20,21,22)/p+1
InChIKey
PNDYDXDNOWKEBO-UHFFFAOYSA-O
Compound name
4-chloro-3-sulfamoyl-N-(2,4,6-trimethylpyridin-1-ium-1-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

58
Patents

354.0679 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.075176 177.3
[M+Na]+ 377.057118 186.6
[M-H]- 353.060624 183.6
[M+NH4]+ 372.101723 189.6
[M+K]+ 393.031058 175.0
[M+H-H2O]+ 337.065160 173.1
[M+HCOO]- 399.066101 189.7
[M+CH3COO]- 413.081751 207.4
[M+Na-2H]- 375.042566 180.9
[M]+ 354.06735142 180.3
[M]- 354.06844858 180.3
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

patents stripe