CID 7063830

6-(4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2h)-yl)hexanoic acid

Structural Information

Molecular Formula
C14H16N2O3S
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CCCCCC(=O)O
InChI
InChI=1S/C14H16N2O3S/c17-12(18)8-2-1-5-9-16-13(19)10-6-3-4-7-11(10)15-14(16)20/h3-4,6-7H,1-2,5,8-9H2,(H,15,20)(H,17,18)
InChIKey
IGXHOZIOLCLLRS-UHFFFAOYSA-N
Compound name
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.08817 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.09545 163.7
[M+Na]+ 315.07739 172.6
[M-H]- 291.08089 163.0
[M+NH4]+ 310.12199 177.0
[M+K]+ 331.05133 166.0
[M+H-H2O]+ 275.08543 156.6
[M+HCOO]- 337.08637 175.8
[M+CH3COO]- 351.10202 196.2
[M+Na-2H]- 313.06284 165.8
[M]+ 292.08762 166.5
[M]- 292.08872 166.5
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

No patent data available for this compound.