CID 45092397

160416-01-3

Structural Information

Molecular Formula
C7H12N4O2
SMILES
CC(C)(C)OC(=O)NC1=NC=NN1
InChI
InChI=1S/C7H12N4O2/c1-7(2,3)13-6(12)10-5-8-4-9-11-5/h4H,1-3H3,(H2,8,9,10,11,12)
InChIKey
LHQJBBNTZMXPIC-UHFFFAOYSA-N
Compound name
tert-butyl N-(1H-1,2,4-triazol-5-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

184.09602 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.10330 141.2
[M+Na]+ 207.08524 148.5
[M-H]- 183.08874 139.8
[M+NH4]+ 202.12984 157.8
[M+K]+ 223.05918 147.5
[M+H-H2O]+ 167.09328 133.7
[M+HCOO]- 229.09422 160.8
[M+CH3COO]- 243.10987 178.2
[M+Na-2H]- 205.07069 147.4
[M]+ 184.09547 140.6
[M]- 184.09657 140.6
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

patents stripe