CID 2314952

Methyl 5-[(4-tert-butylbenzoyl)amino]-2h-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula
C15H18N4O3
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=NNC(=N2)C(=O)OC
InChI
InChI=1S/C15H18N4O3/c1-15(2,3)10-7-5-9(6-8-10)12(20)17-14-16-11(18-19-14)13(21)22-4/h5-8H,1-4H3,(H2,16,17,18,19,20)
InChIKey
LVKKWCOINMSBPK-UHFFFAOYSA-N
Compound name
methyl 3-[(4-tert-butylbenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

10
Patents

302.13788 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.14516 171.4
[M+Na]+ 325.12710 178.2
[M-H]- 301.13060 173.6
[M+NH4]+ 320.17170 183.2
[M+K]+ 341.10104 175.1
[M+H-H2O]+ 285.13514 162.7
[M+HCOO]- 347.13608 189.3
[M+CH3COO]- 361.15173 202.5
[M+Na-2H]- 323.11255 173.9
[M]+ 302.13733 172.2
[M]- 302.13843 172.2
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