CID 474285

S-(thiiran-2-ylmethyl) 4-acetamidobenzenecarbothioate

Structural Information

Molecular Formula
C12H13NO2S2
SMILES
CC(=O)NC1=CC=C(C=C1)C(=O)SCC2CS2
InChI
InChI=1S/C12H13NO2S2/c1-8(14)13-10-4-2-9(3-5-10)12(15)17-7-11-6-16-11/h2-5,11H,6-7H2,1H3,(H,13,14)
InChIKey
RHJVKGYXTMTQPN-UHFFFAOYSA-N
Compound name
S-(thiiran-2-ylmethyl) 4-acetamidobenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.03876 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.04604 148.3
[M+Na]+ 290.02798 155.7
[M-H]- 266.03148 154.9
[M+NH4]+ 285.07258 160.3
[M+K]+ 306.00192 150.5
[M+H-H2O]+ 250.03602 141.2
[M+HCOO]- 312.03696 161.4
[M+CH3COO]- 326.05261 198.5
[M+Na-2H]- 288.01343 149.0
[M]+ 267.03821 152.8
[M]- 267.03931 152.8
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

No patent data available for this compound.