CID 130297566

2124221-14-1

Structural Information

Molecular Formula
C14H20N4O3S
SMILES
CN(C1CCC(CC1)CS(=O)(=O)O)C2=NC=NC3=C2C=CN3
InChI
InChI=1S/C14H20N4O3S/c1-18(14-12-6-7-15-13(12)16-9-17-14)11-4-2-10(3-5-11)8-22(19,20)21/h6-7,9-11H,2-5,8H2,1H3,(H,15,16,17)(H,19,20,21)
InChIKey
BFIFNQGVAXIDHT-UHFFFAOYSA-N
Compound name
[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

324.1256 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.13288 172.3
[M+Na]+ 347.11482 179.2
[M-H]- 323.11832 174.6
[M+NH4]+ 342.15942 184.5
[M+K]+ 363.08876 174.8
[M+H-H2O]+ 307.12286 164.5
[M+HCOO]- 369.12380 183.5
[M+CH3COO]- 383.13945 203.1
[M+Na-2H]- 345.10027 175.2
[M]+ 324.12505 172.2
[M]- 324.12615 172.2
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