CID 136227106

1-tert-butyl-4,5-dihydro-1h-1,2,4-triazol-5-one

Structural Information

Molecular Formula
C6H11N3O
SMILES
CC(C)(C)N1C(=O)NC=N1
InChI
InChI=1S/C6H11N3O/c1-6(2,3)9-5(10)7-4-8-9/h4H,1-3H3,(H,7,8,10)
InChIKey
WWGWIEDOVSRZPU-UHFFFAOYSA-N
Compound name
2-tert-butyl-4H-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

141.09021 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.097486 129.9
[M+Na]+ 164.079428 139.8
[M-H]- 140.082934 128.8
[M+NH4]+ 159.124033 149.0
[M+K]+ 180.053368 138.1
[M+H-H2O]+ 124.087470 123.4
[M+HCOO]- 186.088411 149.5
[M+CH3COO]- 200.104061 169.9
[M+Na-2H]- 162.064876 136.5
[M]+ 141.08966142 129.6
[M]- 141.09075858 129.6
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