CID 3024181

Methyl 2-(aminothio)benzoate

Structural Information

Molecular Formula
C8H9NO2S
SMILES
COC(=O)C1=CC=CC=C1SN
InChI
InChI=1S/C8H9NO2S/c1-11-8(10)6-4-2-3-5-7(6)12-9/h2-5H,9H2,1H3
InChIKey
GEUILTLVJDCUJF-UHFFFAOYSA-N
Compound name
methyl 2-aminosulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

183.0354 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.042676 136.3
[M+Na]+ 206.024618 144.2
[M-H]- 182.028124 139.9
[M+NH4]+ 201.069223 156.3
[M+K]+ 221.998558 141.9
[M+H-H2O]+ 166.032660 130.3
[M+HCOO]- 228.033601 155.8
[M+CH3COO]- 242.049251 180.7
[M+Na-2H]- 204.010066 139.2
[M]+ 183.03485142 138.0
[M]- 183.03594858 138.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe