CID 3005972

Compound 229

Structural Information

Molecular Formula
C10H13N5O2S
SMILES
C1=C(C2=C(N=CN=C2N1COCCO)N)C(=S)N
InChI
InChI=1S/C10H13N5O2S/c11-8-7-6(9(12)18)3-15(5-17-2-1-16)10(7)14-4-13-8/h3-4,16H,1-2,5H2,(H2,12,18)(H2,11,13,14)
InChIKey
GVCLNACSYKYUHP-UHFFFAOYSA-N
Compound name
4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6909
Patents

267.079 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08628 156.1
[M+Na]+ 290.06822 166.2
[M-H]- 266.07172 155.7
[M+NH4]+ 285.11282 170.8
[M+K]+ 306.04216 161.2
[M+H-H2O]+ 250.07626 148.8
[M+HCOO]- 312.07720 172.3
[M+CH3COO]- 326.09285 197.5
[M+Na-2H]- 288.05367 158.2
[M]+ 267.07845 158.7
[M]- 267.07955 158.7
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.