CID 448043

H-1152

Structural Information

Molecular Formula
C16H21N3O2S
SMILES
C[C@H]1CNCCCN1S(=O)(=O)C2=CC=CC3=C2C(=CN=C3)C
InChI
InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
InChIKey
AWDORCFLUJZUQS-ZDUSSCGKSA-N
Compound name
4-methyl-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

107
References

879
Patents

319.13544 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.142716 175.6
[M+Na]+ 342.124658 181.4
[M-H]- 318.128164 178.5
[M+NH4]+ 337.169263 185.9
[M+K]+ 358.098598 180.4
[M+H-H2O]+ 302.132700 166.8
[M+HCOO]- 364.133641 183.4
[M+CH3COO]- 378.149291 183.8
[M+Na-2H]- 340.110106 177.6
[M]+ 319.13489142 170.8
[M]- 319.13598858 170.8
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