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]+ 214.12985 149.1
[M+Na]+ 236.11179 156.1
[M-H]- 212.11529 147.6
[M+NH4]+ 231.15639 164.3
[M+K]+ 252.08573 154.5
[M+H-H2O]+ 196.11983 141.4
[M+HCOO]- 258.12077 168.9
[M+CH3COO]- 272.13642 187.0
[M+Na-2H]- 234.09724 153.7
[M]+ 213.12202 147.6
[M]- 213.12312 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.