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]+ 282.03655 158.8
[M+Na]+ 304.01849 168.3
[M-H]- 280.02199 163.0
[M+NH4]+ 299.06309 174.4
[M+K]+ 319.99243 163.2
[M+H-H2O]+ 264.02653 151.6
[M+HCOO]- 326.02747 171.8
[M+CH3COO]- 340.04312 196.5
[M+Na-2H]- 302.00394 158.1
[M]+ 281.02872 162.4
[M]- 281.02982 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.