CID 113070

63148-79-8

Structural Information

Molecular Formula
C14H13NO3S2
SMILES
CC1=C(SC(=N1)SC(=O)OCC2=CC=CC=C2)C(=O)C
InChI
InChI=1S/C14H13NO3S2/c1-9-12(10(2)16)19-13(15-9)20-14(17)18-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKey
GSCHNMOIVICJQS-UHFFFAOYSA-N
Compound name
benzyl (5-acetyl-4-methyl-1,3-thiazol-2-yl)sulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

307.0337 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.04098 168.5
[M+Na]+ 330.02292 177.2
[M-H]- 306.02642 174.4
[M+NH4]+ 325.06752 184.8
[M+K]+ 345.99686 172.8
[M+H-H2O]+ 290.03096 161.8
[M+HCOO]- 352.03190 180.8
[M+CH3COO]- 366.04755 199.8
[M+Na-2H]- 328.00837 165.8
[M]+ 307.03315 174.5
[M]- 307.03425 174.5
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