CID 551372

5-methyl-1,2,3-thiadiazole-4-carboxylic acid

Structural Information

Molecular Formula
C4H4N2O2S
SMILES
CC1=C(N=NS1)C(=O)O
InChI
InChI=1S/C4H4N2O2S/c1-2-3(4(7)8)5-6-9-2/h1H3,(H,7,8)
InChIKey
ZLJIFINJKVSIRN-UHFFFAOYSA-N
Compound name
5-methylthiadiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

143.99934 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.00662 125.0
[M+Na]+ 166.98856 135.3
[M-H]- 142.99206 125.8
[M+NH4]+ 162.03316 145.7
[M+K]+ 182.96250 133.8
[M+H-H2O]+ 126.99660 119.3
[M+HCOO]- 188.99754 142.3
[M+CH3COO]- 203.01319 168.1
[M+Na-2H]- 164.97401 127.4
[M]+ 143.99879 127.2
[M]- 143.99989 127.2
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

patents stripe