CID 3240300

907988-46-9

Structural Information

Molecular Formula
C8H15N5O2
SMILES
CC(C)(C)OC(=O)NCC1=NC(=NN1)N
InChI
InChI=1S/C8H15N5O2/c1-8(2,3)15-7(14)10-4-5-11-6(9)13-12-5/h4H2,1-3H3,(H,10,14)(H3,9,11,12,13)
InChIKey
FOPUHVVAVMYSFK-UHFFFAOYSA-N
Compound name
tert-butyl N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

213.12257 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.129846 149.1
[M+Na]+ 236.111788 156.1
[M-H]- 212.115294 147.6
[M+NH4]+ 231.156393 164.3
[M+K]+ 252.085728 154.5
[M+H-H2O]+ 196.119830 141.4
[M+HCOO]- 258.120771 168.9
[M+CH3COO]- 272.136421 187.0
[M+Na-2H]- 234.097236 153.7
[M]+ 213.12202142 147.6
[M]- 213.12311858 147.6
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

No patent data available for this compound.