CID 3064233

102037-99-0

Structural Information

Molecular Formula
C20H20N2O3S
SMILES
CCCSC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)CC(=O)OC
InChI
InChI=1S/C20H20N2O3S/c1-3-12-26-20-21-17-7-5-4-6-16(17)19(24)22(20)15-10-8-14(9-11-15)13-18(23)25-2/h4-11H,3,12-13H2,1-2H3
InChIKey
TVMQLSVJRXRGCO-UHFFFAOYSA-N
Compound name
methyl 2-[4-(4-oxo-2-propylsulfanylquinazolin-3-yl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.11948 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12676 186.4
[M+Na]+ 391.10870 195.4
[M-H]- 367.11220 191.4
[M+NH4]+ 386.15330 197.7
[M+K]+ 407.08264 189.4
[M+H-H2O]+ 351.11674 176.8
[M+HCOO]- 413.11768 200.7
[M+CH3COO]- 427.13333 216.0
[M+Na-2H]- 389.09415 188.1
[M]+ 368.11893 193.1
[M]- 368.12003 193.1
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.