CID 405993

Nsc723845

Structural Information

Molecular Formula
C10H11ClN2O2S
SMILES
C1=CC(=C(C=C1Cl)S)C(=O)NCCC(=O)N
InChI
InChI=1S/C10H11ClN2O2S/c11-6-1-2-7(8(16)5-6)10(15)13-4-3-9(12)14/h1-2,5,16H,3-4H2,(H2,12,14)(H,13,15)
InChIKey
UTRLGAWQCJAYLL-UHFFFAOYSA-N
Compound name
N-(3-amino-3-oxopropyl)-4-chloro-2-sulfanylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.02298 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.03026 154.0
[M+Na]+ 281.01220 161.6
[M-H]- 257.01570 157.5
[M+NH4]+ 276.05680 171.5
[M+K]+ 296.98614 156.8
[M+H-H2O]+ 241.02024 148.7
[M+HCOO]- 303.02118 168.4
[M+CH3COO]- 317.03683 196.8
[M+Na-2H]- 278.99765 154.2
[M]+ 258.02243 156.7
[M]- 258.02353 156.7
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.