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
3
Annotation Hits

152
References

1288
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 172.4
[M+Na]+ 346.09960 178.7
[M-H]- 322.10310 174.1
[M+NH4]+ 341.14420 182.5
[M+K]+ 362.07354 177.5
[M+H-H2O]+ 306.10764 162.9
[M+HCOO]- 368.10858 179.6
[M+CH3COO]- 382.12423 180.5
[M+Na-2H]- 344.08505 174.5
[M]+ 323.10983 166.4
[M]- 323.11093 166.4
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

No patent data available for this compound.