CID 54592906

Tert-butyl n-{[3-(4-aminophenyl)-1h-1,2,4-triazol-5-yl]methyl}carbamate

Structural Information

Molecular Formula
C14H19N5O2
SMILES
CC(C)(C)OC(=O)NCC1=NC(=NN1)C2=CC=C(C=C2)N
InChI
InChI=1S/C14H19N5O2/c1-14(2,3)21-13(20)16-8-11-17-12(19-18-11)9-4-6-10(15)7-5-9/h4-7H,8,15H2,1-3H3,(H,16,20)(H,17,18,19)
InChIKey
FORWYEGJWLKRQC-UHFFFAOYSA-N
Compound name
tert-butyl N-[[3-(4-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.15387 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.16115 168.9
[M+Na]+ 312.14309 175.4
[M-H]- 288.14659 170.6
[M+NH4]+ 307.18769 180.9
[M+K]+ 328.11703 171.7
[M+H-H2O]+ 272.15113 159.9
[M+HCOO]- 334.15207 188.1
[M+CH3COO]- 348.16772 202.0
[M+Na-2H]- 310.12854 172.5
[M]+ 289.15332 167.6
[M]- 289.15442 167.6
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.