CID 491772

Pnu-109886

Structural Information

Molecular Formula
C14H13ClN4OS
SMILES
CC1=COC2=CN=C(C=C12)[C@H](C)SC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C14H13ClN4OS/c1-7-6-20-11-5-17-10(3-9(7)11)8(2)21-14-18-12(15)4-13(16)19-14/h3-6,8H,1-2H3,(H2,16,18,19)/t8-/m0/s1
InChIKey
HVJJCKGACVVWRD-QMMMGPOBSA-N
Compound name
6-chloro-2-[(1S)-1-(3-methylfuro[2,3-c]pyridin-5-yl)ethyl]sulfanylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

320.04987 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.05715 170.8
[M+Na]+ 343.03909 183.7
[M-H]- 319.04259 176.3
[M+NH4]+ 338.08369 184.4
[M+K]+ 359.01303 178.0
[M+H-H2O]+ 303.04713 163.2
[M+HCOO]- 365.04807 182.4
[M+CH3COO]- 379.06372 182.7
[M+Na-2H]- 341.02454 172.8
[M]+ 320.04932 178.1
[M]- 320.05042 178.1
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

patents stripe