CID 6435375

Tiacrilast

Structural Information

Molecular Formula
C12H10N2O3S
SMILES
CSC1=CC2=C(C=C1)N=CN(C2=O)/C=C/C(=O)O
InChI
InChI=1S/C12H10N2O3S/c1-18-8-2-3-10-9(6-8)12(17)14(7-13-10)5-4-11(15)16/h2-7H,1H3,(H,15,16)/b5-4+
InChIKey
VHFPVEGFRVEDBK-SNAWJCMRSA-N
Compound name
(E)-3-(6-methylsulfanyl-4-oxoquinazolin-3-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

320
Patents

262.0412 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.048476 154.6
[M+Na]+ 285.030418 164.9
[M-H]- 261.033924 155.7
[M+NH4]+ 280.075023 169.9
[M+K]+ 301.004358 159.7
[M+H-H2O]+ 245.038460 147.7
[M+HCOO]- 307.039401 168.9
[M+CH3COO]- 321.055051 191.9
[M+Na-2H]- 283.015866 158.0
[M]+ 262.04065142 158.5
[M]- 262.04174858 158.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe