CID 2531878

4-chloro-2-methyl-5-phenylthieno[2,3-d]pyrimidine

Structural Information

Molecular Formula
C13H9ClN2S
SMILES
CC1=NC2=C(C(=CS2)C3=CC=CC=C3)C(=N1)Cl
InChI
InChI=1S/C13H9ClN2S/c1-8-15-12(14)11-10(7-17-13(11)16-8)9-5-3-2-4-6-9/h2-7H,1H3
InChIKey
MHSRBJIRDADQGQ-UHFFFAOYSA-N
Compound name
4-chloro-2-methyl-5-phenylthieno[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

129
Patents

260.0175 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02478 153.5
[M+Na]+ 283.00672 167.4
[M-H]- 259.01022 160.0
[M+NH4]+ 278.05132 172.8
[M+K]+ 298.98066 160.5
[M+H-H2O]+ 243.01476 146.8
[M+HCOO]- 305.01570 168.1
[M+CH3COO]- 319.03135 167.4
[M+Na-2H]- 280.99217 157.5
[M]+ 260.01695 159.9
[M]- 260.01805 159.9
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