CID 3054013

Brn 0844328

Structural Information

Molecular Formula
C18H16N4O3
SMILES
CC1=C(N=NN1C2=CC=C(C=C2)CC(=O)O)C(=O)NC3=CC=CC=C3
InChI
InChI=1S/C18H16N4O3/c1-12-17(18(25)19-14-5-3-2-4-6-14)20-21-22(12)15-9-7-13(8-10-15)11-16(23)24/h2-10H,11H2,1H3,(H,19,25)(H,23,24)
InChIKey
XCUAUYFPIPTXET-UHFFFAOYSA-N
Compound name
2-[4-[5-methyl-4-(phenylcarbamoyl)triazol-1-yl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.12225 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12953 178.5
[M+Na]+ 359.11147 191.0
[M+NH4]+ 354.15607 183.4
[M+K]+ 375.08541 187.6
[M-H]- 335.11497 181.4
[M+Na-2H]- 357.09692 186.2
[M]+ 336.12170 180.7
[M]- 336.12280 180.7
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.