CID 6494329

210159-13-0

Structural Information

Molecular Formula
C11H11N3O3
SMILES
CC1=C(N=NN1C2=CC=CC=C2OC)C(=O)O
InChI
InChI=1S/C11H11N3O3/c1-7-10(11(15)16)12-13-14(7)8-5-3-4-6-9(8)17-2/h3-6H,1-2H3,(H,15,16)
InChIKey
XDIJXIDIHIYINO-UHFFFAOYSA-N
Compound name
1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

233.08005 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.08733 149.4
[M+Na]+ 256.06927 159.3
[M-H]- 232.07277 151.9
[M+NH4]+ 251.11387 164.5
[M+K]+ 272.04321 156.5
[M+H-H2O]+ 216.07731 141.0
[M+HCOO]- 278.07825 169.9
[M+CH3COO]- 292.09390 188.3
[M+Na-2H]- 254.05472 152.7
[M]+ 233.07950 152.0
[M]- 233.08060 152.0
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