CID 3547

Fasudil

Structural Information

Molecular Formula
C14H17N3O2S
SMILES
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3
InChI
InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
InChIKey
NGOGFTYYXHNFQH-UHFFFAOYSA-N
Compound name
5-(1,4-diazepan-1-ylsulfonyl)isoquinoline
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1233
References

18933
Patents

291.10416 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.111436 166.9
[M+Na]+ 314.093378 172.0
[M-H]- 290.096884 169.4
[M+NH4]+ 309.137983 177.7
[M+K]+ 330.067318 171.1
[M+H-H2O]+ 274.101420 158.1
[M+HCOO]- 336.102361 175.5
[M+CH3COO]- 350.118011 175.3
[M+Na-2H]- 312.078826 171.1
[M]+ 291.10361142 160.7
[M]- 291.10470858 160.7
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