CID 3054014

Brn 0850226

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]+ 351.14516 181.7
[M+Na]+ 373.12710 187.9
[M-H]- 349.13060 187.0
[M+NH4]+ 368.17170 190.8
[M+K]+ 389.10104 183.3
[M+H-H2O]+ 333.13514 171.2
[M+HCOO]- 395.13608 200.0
[M+CH3COO]- 409.15173 213.6
[M+Na-2H]- 371.11255 181.8
[M]+ 350.13733 181.8
[M]- 350.13843 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.