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

literature stripe

Patent stripe

patents stripe