CID 3004447

Nsc655419

Structural Information

Molecular Formula
C20H18N4OS
SMILES
CC1=C(NC2=NC(=S)N(C(=C12)N)C3=CC=CC=C3OC)C4=CC=CC=C4
InChI
InChI=1S/C20H18N4OS/c1-12-16-18(21)24(14-10-6-7-11-15(14)25-2)20(26)23-19(16)22-17(12)13-8-4-3-5-9-13/h3-11H,21H2,1-2H3,(H,22,23,26)
InChIKey
FKNMYOLBVZNZSS-UHFFFAOYSA-N
Compound name
4-amino-3-(2-methoxyphenyl)-5-methyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.12012 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.12740 186.2
[M+Na]+ 385.10934 198.8
[M-H]- 361.11284 193.2
[M+NH4]+ 380.15394 197.8
[M+K]+ 401.08328 189.6
[M+H-H2O]+ 345.11738 177.2
[M+HCOO]- 407.11832 202.3
[M+CH3COO]- 421.13397 196.8
[M+Na-2H]- 383.09479 187.0
[M]+ 362.11957 189.4
[M]- 362.12067 189.4
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.