CID 7063830

34330-08-0

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]+ 293.095446 163.7
[M+Na]+ 315.077388 172.6
[M-H]- 291.080894 163.0
[M+NH4]+ 310.121993 177.0
[M+K]+ 331.051328 166.0
[M+H-H2O]+ 275.085430 156.6
[M+HCOO]- 337.086371 175.8
[M+CH3COO]- 351.102021 196.2
[M+Na-2H]- 313.062836 165.8
[M]+ 292.08762142 166.5
[M]- 292.08871858 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.