CID 3155250

799262-37-6

Structural Information

Molecular Formula
C9H8N4O2
SMILES
CC1=NN=NN1C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C9H8N4O2/c1-6-10-11-12-13(6)8-4-2-3-7(5-8)9(14)15/h2-5H,1H3,(H,14,15)
InChIKey
JLXVSQOBCKTJJU-UHFFFAOYSA-N
Compound name
3-(5-methyltetrazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

204.06473 Da
Monoisotopic Mass

1.2
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

literature stripe

Patent stripe

patents stripe