CID 3054014

70672-54-7

Structural Information

Molecular Formula
C19H18N4O3
SMILES
CC1=C(N=NN1C2=CC=C(C=C2)C(C)C(=O)O)C(=O)NC3=CC=CC=C3
InChI
InChI=1S/C19H18N4O3/c1-12(19(25)26)14-8-10-16(11-9-14)23-13(2)17(21-22-23)18(24)20-15-6-4-3-5-7-15/h3-12H,1-2H3,(H,20,24)(H,25,26)
InChIKey
CERTWMYJXQDFHA-UHFFFAOYSA-N
Compound name
2-[4-[5-methyl-4-(phenylcarbamoyl)triazol-1-yl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.13788 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.145156 181.7
[M+Na]+ 373.127098 187.9
[M-H]- 349.130604 187.0
[M+NH4]+ 368.171703 190.8
[M+K]+ 389.101038 183.3
[M+H-H2O]+ 333.135140 171.2
[M+HCOO]- 395.136081 200.0
[M+CH3COO]- 409.151731 213.6
[M+Na-2H]- 371.112546 181.8
[M]+ 350.13733142 181.8
[M]- 350.13842858 181.8
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.