CID 16226889

929973-26-2

Structural Information

Molecular Formula
C17H14N2O3S
SMILES
CC1=C(C(=CC=C1)N2C(=O)C3=C(C=C(C=C3)C(=O)O)NC2=S)C
InChI
InChI=1S/C17H14N2O3S/c1-9-4-3-5-14(10(9)2)19-15(20)12-7-6-11(16(21)22)8-13(12)18-17(19)23/h3-8H,1-2H3,(H,18,23)(H,21,22)
InChIKey
YPORTDVIRWHJKA-UHFFFAOYSA-N
Compound name
3-(2,3-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.0725 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07978 174.3
[M+Na]+ 349.06172 190.1
[M+NH4]+ 344.10632 181.0
[M+K]+ 365.03566 181.3
[M-H]- 325.06522 177.0
[M+Na-2H]- 347.04717 180.5
[M]+ 326.07195 177.8
[M]- 326.07305 177.8
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.