CID 5496049

4-amino-7h-pyrrolo[2,3-d]pyrimidine-5-carbothioamide

Structural Information

Molecular Formula
C7H7N5S
SMILES
C1=C(C2=C(N=CN=C2N1)N)C(=S)N
InChI
InChI=1S/C7H7N5S/c8-5-4-3(6(9)13)1-10-7(4)12-2-11-5/h1-2H,(H2,9,13)(H3,8,10,11,12)
InChIKey
HQVNJMPLNWWNAG-UHFFFAOYSA-N
Compound name
4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

193.04222 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04950 136.8
[M+Na]+ 216.03144 148.0
[M-H]- 192.03494 136.6
[M+NH4]+ 211.07604 154.5
[M+K]+ 232.00538 142.5
[M+H-H2O]+ 176.03948 130.2
[M+HCOO]- 238.04042 153.6
[M+CH3COO]- 252.05607 149.2
[M+Na-2H]- 214.01689 140.7
[M]+ 193.04167 135.4
[M]- 193.04277 135.4
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