CID 3055859

Brn 0838666

Structural Information

Molecular Formula
C16H10Cl2N2O2S
SMILES
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3Cl)Cl)C(=S)N2CC(=O)O
InChI
InChI=1S/C16H10Cl2N2O2S/c17-10-6-11-14(12(18)7-10)19-15(9-4-2-1-3-5-9)20(16(11)23)8-13(21)22/h1-7H,8H2,(H,21,22)
InChIKey
VDKKODOQWLIOFJ-UHFFFAOYSA-N
Compound name
2-(6,8-dichloro-2-phenyl-4-sulfanylidenequinazolin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.984 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.99128 173.5
[M+Na]+ 386.97322 185.7
[M-H]- 362.97672 177.6
[M+NH4]+ 382.01782 186.2
[M+K]+ 402.94716 177.3
[M+H-H2O]+ 346.98126 167.0
[M+HCOO]- 408.98220 178.0
[M+CH3COO]- 422.99785 184.1
[M+Na-2H]- 384.95867 175.3
[M]+ 363.98345 179.7
[M]- 363.98455 179.7
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.