CID 3791996

3-(1-hydroxybutan-2-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

Structural Information

Molecular Formula
C12H14N2O2S
SMILES
CCC(CO)N1C(=O)C2=CC=CC=C2NC1=S
InChI
InChI=1S/C12H14N2O2S/c1-2-8(7-15)14-11(16)9-5-3-4-6-10(9)13-12(14)17/h3-6,8,15H,2,7H2,1H3,(H,13,17)
InChIKey
AOBVXRZVXJMGGN-UHFFFAOYSA-N
Compound name
3-(1-hydroxybutan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0776 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.084876 152.7
[M+Na]+ 273.066818 162.4
[M-H]- 249.070324 152.4
[M+NH4]+ 268.111423 168.0
[M+K]+ 289.040758 156.3
[M+H-H2O]+ 233.074860 146.2
[M+HCOO]- 295.075801 165.1
[M+CH3COO]- 309.091451 188.8
[M+Na-2H]- 271.052266 155.6
[M]+ 250.07705142 154.1
[M]- 250.07814858 154.1
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.