CID 135545588

2-{[(butan-2-yl)amino]methyl}-3,4-dihydroquinazolin-4-one dihydrochloride

Structural Information

Molecular Formula
C13H17N3O
SMILES
CCC(C)NCC1=NC2=CC=CC=C2C(=O)N1
InChI
InChI=1S/C13H17N3O/c1-3-9(2)14-8-12-15-11-7-5-4-6-10(11)13(17)16-12/h4-7,9,14H,3,8H2,1-2H3,(H,15,16,17)
InChIKey
KMWYMYWBSRCZJE-UHFFFAOYSA-N
Compound name
2-[(butan-2-ylamino)methyl]-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.13716 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.14444 152.8
[M+Na]+ 254.12638 160.5
[M-H]- 230.12988 153.3
[M+NH4]+ 249.17098 168.4
[M+K]+ 270.10032 155.9
[M+H-H2O]+ 214.13442 144.9
[M+HCOO]- 276.13536 172.2
[M+CH3COO]- 290.15101 192.9
[M+Na-2H]- 252.11183 159.5
[M]+ 231.13661 152.2
[M]- 231.13771 152.2
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.