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

3
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

patents stripe