CID 2077888

742120-00-9

Structural Information

Molecular Formula
C15H13ClN2OS
SMILES
CC1=CC=C(C=C1)C2=C(SC3=C2C(=O)NC(=N3)CCl)C
InChI
InChI=1S/C15H13ClN2OS/c1-8-3-5-10(6-4-8)12-9(2)20-15-13(12)14(19)17-11(7-16)18-15/h3-6H,7H2,1-2H3,(H,17,18,19)
InChIKey
PIDCUBRSOYBWRH-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0437 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.050976 166.1
[M+Na]+ 327.032918 180.3
[M-H]- 303.036424 171.7
[M+NH4]+ 322.077523 183.3
[M+K]+ 343.006858 172.1
[M+H-H2O]+ 287.040960 159.8
[M+HCOO]- 349.041901 178.9
[M+CH3COO]- 363.057551 178.9
[M+Na-2H]- 325.018366 167.4
[M]+ 304.04315142 172.9
[M]- 304.04424858 172.9
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.