CID 177799649

Tert-butyl n-{2-[3-(aminomethyl)-1h-1,2,4-triazol-1-yl]ethyl}carbamate

Structural Information

Molecular Formula
C10H19N5O2
SMILES
CC(C)(C)OC(=O)NCCN1C=NC(=N1)CN
InChI
InChI=1S/C10H19N5O2/c1-10(2,3)17-9(16)12-4-5-15-7-13-8(6-11)14-15/h7H,4-6,11H2,1-3H3,(H,12,16)
InChIKey
JQFRPWRWBRNULY-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-[3-(aminomethyl)-1,2,4-triazol-1-yl]ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.15387 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.161146 157.5
[M+Na]+ 264.143088 164.0
[M-H]- 240.146594 157.0
[M+NH4]+ 259.187693 172.3
[M+K]+ 280.117028 162.8
[M+H-H2O]+ 224.151130 149.1
[M+HCOO]- 286.152071 178.0
[M+CH3COO]- 300.167721 195.4
[M+Na-2H]- 262.128536 161.6
[M]+ 241.15332142 158.5
[M]- 241.15441858 158.5
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.