CID 3003723

4-amino-7-(3-phenylpropyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide

Structural Information

Molecular Formula
C16H17N5S
SMILES
C1=CC=C(C=C1)CCCN2C=C(C3=C(N=CN=C32)N)C(=S)N
InChI
InChI=1S/C16H17N5S/c17-14-13-12(15(18)22)9-21(16(13)20-10-19-14)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H2,18,22)(H2,17,19,20)
InChIKey
NKIFHNLBBXMXJY-UHFFFAOYSA-N
Compound name
4-amino-7-(3-phenylpropyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

311.12045 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12773 170.6
[M+Na]+ 334.10967 180.6
[M-H]- 310.11317 174.4
[M+NH4]+ 329.15427 184.1
[M+K]+ 350.08361 173.2
[M+H-H2O]+ 294.11771 162.0
[M+HCOO]- 356.11865 187.6
[M+CH3COO]- 370.13430 181.2
[M+Na-2H]- 332.09512 172.6
[M]+ 311.11990 172.1
[M]- 311.12100 172.1
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

patents stripe