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]+ 290.161146 168.9
[M+Na]+ 312.143088 175.4
[M-H]- 288.146594 170.6
[M+NH4]+ 307.187693 180.9
[M+K]+ 328.117028 171.7
[M+H-H2O]+ 272.151130 159.9
[M+HCOO]- 334.152071 188.1
[M+CH3COO]- 348.167721 202.0
[M+Na-2H]- 310.128536 172.5
[M]+ 289.15332142 167.6
[M]- 289.15441858 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.