CID 16775489

926272-05-1

Structural Information

Molecular Formula
C9H8N4O2
SMILES
CC1=C(C=CC(=C1)C(=O)O)N2C=NN=N2
InChI
InChI=1S/C9H8N4O2/c1-6-4-7(9(14)15)2-3-8(6)13-5-10-11-12-13/h2-5H,1H3,(H,14,15)
InChIKey
FFMBKMDEUZTVCN-UHFFFAOYSA-N
Compound name
3-methyl-4-(tetrazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

204.06473 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.072006 142.4
[M+Na]+ 227.053948 152.4
[M-H]- 203.057454 143.4
[M+NH4]+ 222.098553 157.0
[M+K]+ 243.027888 149.2
[M+H-H2O]+ 187.061990 133.3
[M+HCOO]- 249.062931 161.9
[M+CH3COO]- 263.078581 182.0
[M+Na-2H]- 225.039396 147.2
[M]+ 204.06418142 142.9
[M]- 204.06527858 142.9
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

patents stripe