CID 135570465

4(3h)-quinazolinone, 2-(hexahydro-1h-azepin-1-yl)-

Structural Information

Molecular Formula
C14H17N3O
SMILES
C1CCCN(CC1)C2=NC3=CC=CC=C3C(=O)N2
InChI
InChI=1S/C14H17N3O/c18-13-11-7-3-4-8-12(11)15-14(16-13)17-9-5-1-2-6-10-17/h3-4,7-8H,1-2,5-6,9-10H2,(H,15,16,18)
InChIKey
BRZPQZNBWGNNHD-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

243.13716 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.144436 155.4
[M+Na]+ 266.126378 161.2
[M-H]- 242.129884 158.2
[M+NH4]+ 261.170983 167.9
[M+K]+ 282.100318 159.9
[M+H-H2O]+ 226.134420 145.8
[M+HCOO]- 288.135361 169.8
[M+CH3COO]- 302.151011 165.0
[M+Na-2H]- 264.111826 161.1
[M]+ 243.13661142 147.4
[M]- 243.13770858 147.4
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