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

2
Annotation Hits: 0
References: 3
Patents: 339.12527 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	340.132546	178.5
[M+Na]+	362.114488	182.2
[M-H]-	338.117994	181.1
[M+NH4]+	357.159093	191.1
[M+K]+	378.088428	178.2
[M+H-H2O]+	322.122530	170.4
[M+HCOO]-	384.123471	196.6
[M+CH3COO]-	398.139121	213.1
[M+Na-2H]-	360.099936	180.2
[M]+	339.12472142	180.5
[M]-	339.12581858	180.5

Literature stripe

literature stripe

Patent stripe

patents stripe