CID 3064229

Methyl 4-(2-mercapto-4(3h)-quinazolon-3-yl)phenylacetate

Structural Information

Molecular Formula
C17H14N2O3S
SMILES
COC(=O)CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3NC2=S
InChI
InChI=1S/C17H14N2O3S/c1-22-15(20)10-11-6-8-12(9-7-11)19-16(21)13-4-2-3-5-14(13)18-17(19)23/h2-9H,10H2,1H3,(H,18,23)
InChIKey
IXSPCCPITLOXAY-UHFFFAOYSA-N
Compound name
methyl 2-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.0725 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07978 172.8
[M+Na]+ 349.06172 183.1
[M-H]- 325.06522 177.1
[M+NH4]+ 344.10632 185.2
[M+K]+ 365.03566 176.2
[M+H-H2O]+ 309.06976 164.3
[M+HCOO]- 371.07070 186.8
[M+CH3COO]- 385.08635 183.4
[M+Na-2H]- 347.04717 175.6
[M]+ 326.07195 176.1
[M]- 326.07305 176.1
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.