CID 28187

Thiobenzoic acid o-2-(dimethylamino)ethyl ester hydrochloride

Structural Information

Molecular Formula
C11H15NOS
SMILES
CN(C)CCOC(=S)C1=CC=CC=C1
InChI
InChI=1S/C11H15NOS/c1-12(2)8-9-13-11(14)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKey
AKRSXCDTAKBRLC-UHFFFAOYSA-N
Compound name
O-[2-(dimethylamino)ethyl] benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

209.08743 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.09471 146.5
[M+Na]+ 232.07665 152.6
[M-H]- 208.08015 151.4
[M+NH4]+ 227.12125 166.2
[M+K]+ 248.05059 150.8
[M+H-H2O]+ 192.08469 139.8
[M+HCOO]- 254.08563 165.9
[M+CH3COO]- 268.10128 190.8
[M+Na-2H]- 230.06210 148.9
[M]+ 209.08688 149.8
[M]- 209.08798 149.8
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

patents stripe