CID 135530878

848369-52-8

Structural Information

Molecular Formula
C10H9ClN2O
SMILES
CC1=C2C(=CC=C1)C(=O)NC(=N2)CCl
InChI
InChI=1S/C10H9ClN2O/c1-6-3-2-4-7-9(6)12-8(5-11)13-10(7)14/h2-4H,5H2,1H3,(H,12,13,14)
InChIKey
LTOSAQRHTJQRRM-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-8-methyl-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

208.04034 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.04762 140.5
[M+Na]+ 231.02956 152.4
[M-H]- 207.03306 141.5
[M+NH4]+ 226.07416 158.6
[M+K]+ 247.00350 146.4
[M+H-H2O]+ 191.03760 134.2
[M+HCOO]- 253.03854 156.2
[M+CH3COO]- 267.05419 153.6
[M+Na-2H]- 229.01501 148.3
[M]+ 208.03979 142.5
[M]- 208.04089 142.5
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