CID 136227104

3-(chloromethyl)-1-methyl-4,5-dihydro-1h-1,2,4-triazol-5-one

Structural Information

Molecular Formula
C4H6ClN3O
SMILES
CN1C(=O)NC(=N1)CCl
InChI
InChI=1S/C4H6ClN3O/c1-8-4(9)6-3(2-5)7-8/h2H2,1H3,(H,6,7,9)
InChIKey
IFLSUFKQXHMHKM-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-2-methyl-4H-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

147.01994 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.02722 124.9
[M+Na]+ 170.00916 136.7
[M-H]- 146.01266 123.7
[M+NH4]+ 165.05376 144.6
[M+K]+ 185.98310 133.2
[M+H-H2O]+ 130.01720 118.6
[M+HCOO]- 192.01814 142.0
[M+CH3COO]- 206.03379 169.4
[M+Na-2H]- 167.99461 130.6
[M]+ 147.01939 126.3
[M]- 147.02049 126.3
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.