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]+ 259.030256 154.0
[M+Na]+ 281.012198 161.6
[M-H]- 257.015704 157.5
[M+NH4]+ 276.056803 171.5
[M+K]+ 296.986138 156.8
[M+H-H2O]+ 241.020240 148.7
[M+HCOO]- 303.021181 168.4
[M+CH3COO]- 317.036831 196.8
[M+Na-2H]- 278.997646 154.2
[M]+ 258.02243142 156.7
[M]- 258.02352858 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.