CID 2384734

Methyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate

Structural Information

Molecular Formula
C11H11N3O2S2
SMILES
COC(=O)C1=CC=C(C=C1)CSC2=NN=C(S2)N
InChI
InChI=1S/C11H11N3O2S2/c1-16-9(15)8-4-2-7(3-5-8)6-17-11-14-13-10(12)18-11/h2-5H,6H2,1H3,(H2,12,13)
InChIKey
TUAWMVVZGWUDRP-UHFFFAOYSA-N
Compound name
methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

281.02927 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.036546 158.8
[M+Na]+ 304.018488 168.3
[M-H]- 280.021994 163.0
[M+NH4]+ 299.063093 174.4
[M+K]+ 319.992428 163.2
[M+H-H2O]+ 264.026530 151.6
[M+HCOO]- 326.027471 171.8
[M+CH3COO]- 340.043121 196.5
[M+Na-2H]- 302.003936 158.1
[M]+ 281.02872142 162.4
[M]- 281.02981858 162.4
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

No patent data available for this compound.