CID 6914564

8-(6-bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)-adenine

Structural Information

Molecular Formula
C18H21BrN6O2S
SMILES
CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)Br)N
InChI
InChI=1S/C18H21BrN6O2S/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
MWGWLDJLENCVRQ-UHFFFAOYSA-N
Compound name
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

40
Patents

464.06302 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.07030 192.0
[M+Na]+ 487.05224 205.0
[M-H]- 463.05574 200.3
[M+NH4]+ 482.09684 203.1
[M+K]+ 503.02618 194.3
[M+H-H2O]+ 447.06028 190.8
[M+HCOO]- 509.06122 203.9
[M+CH3COO]- 523.07687 203.5
[M+Na-2H]- 485.03769 194.0
[M]+ 464.06247 217.4
[M]- 464.06357 217.4
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