CID 9863672

Ripasudil

Structural Information

Molecular Formula
C15H18FN3O2S
SMILES
C[C@H]1CNCCCN1S(=O)(=O)C2=CC=CC3=CN=CC(=C32)F
InChI
InChI=1S/C15H18FN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,9-11,17H,3,6-8H2,1H3/t11-/m0/s1
InChIKey
QSKQVZWVLOIIEV-NSHDSACASA-N
Compound name
4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

145
References

1918
Patents

323.11038 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.11766 172.5
[M+Na]+ 346.09960 182.1
[M+NH4]+ 341.14420 177.9
[M+K]+ 362.07354 176.1
[M-H]- 322.10310 172.4
[M+Na-2H]- 344.08505 176.9
[M]+ 323.10983 174.1
[M]- 323.11093 174.1
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