CID 91859

(1,2,4)triazolo(1,5-a)pyrimidin-7(1h)-one, 2-(chloromethyl)-5-methyl-

Structural Information

Molecular Formula
C7H7ClN4O
SMILES
CC1=CC(=O)N2C(=N1)N=C(N2)CCl
InChI
InChI=1S/C7H7ClN4O/c1-4-2-6(13)12-7(9-4)10-5(3-8)11-12/h2H,3H2,1H3,(H,9,10,11)
InChIKey
NEPOAOTZOUSTMV-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

198.03084 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.03812 137.6
[M+Na]+ 221.02006 151.5
[M-H]- 197.02356 136.5
[M+NH4]+ 216.06466 155.2
[M+K]+ 236.99400 146.0
[M+H-H2O]+ 181.02810 130.1
[M+HCOO]- 243.02904 153.5
[M+CH3COO]- 257.04469 151.0
[M+Na-2H]- 219.00551 144.8
[M]+ 198.03029 141.4
[M]- 198.03139 141.4
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