CID 725214

2-({6-phenylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetic acid

Structural Information

Molecular Formula
C14H10N2O2S2
SMILES
C1=CC=C(C=C1)C2=CC3=C(S2)N=CN=C3SCC(=O)O
InChI
InChI=1S/C14H10N2O2S2/c17-12(18)7-19-13-10-6-11(9-4-2-1-3-5-9)20-14(10)16-8-15-13/h1-6,8H,7H2,(H,17,18)
InChIKey
CLMDSUMBQJGJOH-UHFFFAOYSA-N
Compound name
2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

302.01837 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.02565 162.8
[M+Na]+ 325.00759 174.2
[M-H]- 301.01109 167.5
[M+NH4]+ 320.05219 178.6
[M+K]+ 340.98153 167.6
[M+H-H2O]+ 285.01563 156.6
[M+HCOO]- 347.01657 174.8
[M+CH3COO]- 361.03222 174.5
[M+Na-2H]- 322.99304 165.0
[M]+ 302.01782 168.1
[M]- 302.01892 168.1
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

No patent data available for this compound.