CID 504517

N-carbamoylmethyl-2-(4,5-dihydro-3h-pyrrol-2-ylsulfanyl)-benzamide

Structural Information

Molecular Formula
C13H15N3O2S
SMILES
C1CC(=NC1)SC2=CC=CC=C2C(=O)NCC(=O)N
InChI
InChI=1S/C13H15N3O2S/c14-11(17)8-16-13(18)9-4-1-2-5-10(9)19-12-6-3-7-15-12/h1-2,4-5H,3,6-8H2,(H2,14,17)(H,16,18)
InChIKey
RTIBNWHKUGVJME-UHFFFAOYSA-N
Compound name
N-(2-amino-2-oxoethyl)-2-(3,4-dihydro-2H-pyrrol-5-ylsulfanyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.0885 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09578 162.9
[M+Na]+ 300.07772 168.3
[M-H]- 276.08122 167.7
[M+NH4]+ 295.12232 178.7
[M+K]+ 316.05166 164.5
[M+H-H2O]+ 260.08576 154.9
[M+HCOO]- 322.08670 180.7
[M+CH3COO]- 336.10235 198.8
[M+Na-2H]- 298.06317 162.4
[M]+ 277.08795 161.9
[M]- 277.08905 161.9
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

No patent data available for this compound.