CID 379756

Nsc664728

Structural Information

Molecular Formula
C14H14ClN3S
SMILES
CC1=C2CCN(C2=NC(=N1)SC)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C14H14ClN3S/c1-9-12-7-8-18(11-5-3-10(15)4-6-11)13(12)17-14(16-9)19-2/h3-6H,7-8H2,1-2H3
InChIKey
YKCZEKSHOYDPMM-UHFFFAOYSA-N
Compound name
7-(4-chlorophenyl)-4-methyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.0597 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.06698 164.5
[M+Na]+ 314.04892 176.6
[M-H]- 290.05242 168.9
[M+NH4]+ 309.09352 181.2
[M+K]+ 330.02286 169.9
[M+H-H2O]+ 274.05696 156.8
[M+HCOO]- 336.05790 174.6
[M+CH3COO]- 350.07355 176.4
[M+Na-2H]- 312.03437 165.2
[M]+ 291.05915 169.2
[M]- 291.06025 169.2
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.