CID 3006453

Chembl172175

Structural Information

Molecular Formula
C18H21N5S
SMILES
CC(C)(C)C1=CC=C(C=C1)CN2C=C(C3=C(N=CN=C32)N)C(=S)N
InChI
InChI=1S/C18H21N5S/c1-18(2,3)12-6-4-11(5-7-12)8-23-9-13(16(20)24)14-15(19)21-10-22-17(14)23/h4-7,9-10H,8H2,1-3H3,(H2,20,24)(H2,19,21,22)
InChIKey
PYUDAAOHDKGBFC-UHFFFAOYSA-N
Compound name
4-amino-7-[(4-tert-butylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

339.15176 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15904 183.1
[M+Na]+ 362.14098 193.3
[M-H]- 338.14448 187.3
[M+NH4]+ 357.18558 195.9
[M+K]+ 378.11492 186.1
[M+H-H2O]+ 322.14902 175.0
[M+HCOO]- 384.14996 197.7
[M+CH3COO]- 398.16561 193.2
[M+Na-2H]- 360.12643 184.1
[M]+ 339.15121 185.1
[M]- 339.15231 185.1
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