CID 5742618

Chembl334198

Structural Information

Molecular Formula
C13H12ClN5S
SMILES
CC1=C(NC2=NC(=NC(=C12)N)N)SC3=CC(=CC=C3)Cl
InChI
InChI=1S/C13H12ClN5S/c1-6-9-10(15)17-13(16)19-11(9)18-12(6)20-8-4-2-3-7(14)5-8/h2-5H,1H3,(H5,15,16,17,18,19)
InChIKey
HQPKDNPCULLZOT-UHFFFAOYSA-N
Compound name
6-(3-chlorophenyl)sulfanyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

305.0502 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05748 166.0
[M+Na]+ 328.03942 179.2
[M-H]- 304.04292 169.3
[M+NH4]+ 323.08402 180.7
[M+K]+ 344.01336 170.4
[M+H-H2O]+ 288.04746 159.1
[M+HCOO]- 350.04840 178.5
[M+CH3COO]- 364.06405 177.4
[M+Na-2H]- 326.02487 168.0
[M]+ 305.04965 168.8
[M]- 305.05075 168.8
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.