CID 3055858

Brn 0815242

Structural Information

Molecular Formula
C16H12N2O2S
SMILES
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=S)N2CC(=O)O
InChI
InChI=1S/C16H12N2O2S/c19-14(20)10-18-15(11-6-2-1-3-7-11)17-13-9-5-4-8-12(13)16(18)21/h1-9H,10H2,(H,19,20)
InChIKey
LENBVRVZZFKCGK-UHFFFAOYSA-N
Compound name
2-(2-phenyl-4-sulfanylidenequinazolin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.06195 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.06923 164.9
[M+Na]+ 319.05117 174.8
[M-H]- 295.05467 169.0
[M+NH4]+ 314.09577 178.4
[M+K]+ 335.02511 168.0
[M+H-H2O]+ 279.05921 156.6
[M+HCOO]- 341.06015 179.0
[M+CH3COO]- 355.07580 175.9
[M+Na-2H]- 317.03662 168.9
[M]+ 296.06140 166.9
[M]- 296.06250 166.9
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.