CID 90473209

Crotulin

Structural Information

Molecular Formula
C15H21N3O4S
SMILES
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)/C=C/C
InChI
InChI=1S/C15H21N3O4S/c1-3-5-11-16-15(20)18-23(21,22)13-9-7-12(8-10-13)17-14(19)6-4-2/h4,6-10H,3,5,11H2,1-2H3,(H,17,19)(H2,16,18,20)/b6-4+
InChIKey
BICCHCKIEMMKBM-GQCTYLIASA-N
Compound name
(E)-N-[4-(butylcarbamoylsulfamoyl)phenyl]but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.12527 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13255 178.5
[M+Na]+ 362.11449 182.2
[M-H]- 338.11799 181.1
[M+NH4]+ 357.15909 191.1
[M+K]+ 378.08843 178.2
[M+H-H2O]+ 322.12253 170.4
[M+HCOO]- 384.12347 196.6
[M+CH3COO]- 398.13912 213.1
[M+Na-2H]- 360.09994 180.2
[M]+ 339.12472 180.5
[M]- 339.12582 180.5
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

No patent data available for this compound.