CID 43617662

1156662-22-4

Structural Information

Molecular Formula
C10H12ClNO2S
SMILES
COC(=O)CCSC1=C(C=C(C=C1)N)Cl
InChI
InChI=1S/C10H12ClNO2S/c1-14-10(13)4-5-15-9-3-2-7(12)6-8(9)11/h2-3,6H,4-5,12H2,1H3
InChIKey
KLWYPOIPLDDYCG-UHFFFAOYSA-N
Compound name
methyl 3-(4-amino-2-chlorophenyl)sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.02773 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.03501 150.3
[M+Na]+ 268.01695 158.8
[M-H]- 244.02045 153.9
[M+NH4]+ 263.06155 168.9
[M+K]+ 283.99089 154.2
[M+H-H2O]+ 228.02499 145.2
[M+HCOO]- 290.02593 164.6
[M+CH3COO]- 304.04158 191.7
[M+Na-2H]- 266.00240 151.2
[M]+ 245.02718 155.0
[M]- 245.02828 155.0
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.