CID 39732826

4,5-dimethyl-2-(1h-1,2,3,4-tetrazol-1-yl)thiophene-3-carboxylic acid

Structural Information

Molecular Formula
C8H8N4O2S
SMILES
CC1=C(SC(=C1C(=O)O)N2C=NN=N2)C
InChI
InChI=1S/C8H8N4O2S/c1-4-5(2)15-7(6(4)8(13)14)12-3-9-10-11-12/h3H,1-2H3,(H,13,14)
InChIKey
DRBXCOZZSUUZBK-UHFFFAOYSA-N
Compound name
4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.0368 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.04408 145.4
[M+Na]+ 247.02602 158.4
[M-H]- 223.02952 148.3
[M+NH4]+ 242.07062 162.6
[M+K]+ 262.99996 155.4
[M+H-H2O]+ 207.03406 138.5
[M+HCOO]- 269.03500 162.8
[M+CH3COO]- 283.05065 159.0
[M+Na-2H]- 245.01147 144.9
[M]+ 224.03625 150.9
[M]- 224.03735 150.9
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.