CID 9549213

Pu-h71

Structural Information

Molecular Formula
C18H21IN6O2S
SMILES
CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N
InChI
InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
InChIKey
SUPVGFZUWFMATN-UHFFFAOYSA-N
Compound name
8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

67
References

1432
Patents

512.04913 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.05641 199.5
[M+Na]+ 535.03835 202.8
[M-H]- 511.04185 198.1
[M+NH4]+ 530.08295 204.3
[M+K]+ 551.01229 204.8
[M+H-H2O]+ 495.04639 188.2
[M+HCOO]- 557.04733 208.2
[M+CH3COO]- 571.06298 204.8
[M+Na-2H]- 533.02380 188.6
[M]+ 512.04858 203.9
[M]- 512.04968 203.9
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