CID 5358

Sumatriptan

Structural Information

Molecular Formula
C14H21N3O2S
SMILES
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C
InChI
InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
InChIKey
KQKPFRSPSRPDEB-UHFFFAOYSA-N
Compound name
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

3297
References

41002
Patents

295.13544 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.142716 167.7
[M+Na]+ 318.124658 175.9
[M-H]- 294.128164 171.4
[M+NH4]+ 313.169263 184.9
[M+K]+ 334.098598 171.8
[M+H-H2O]+ 278.132700 161.0
[M+HCOO]- 340.133641 186.3
[M+CH3COO]- 354.149291 205.7
[M+Na-2H]- 316.110106 171.6
[M]+ 295.13489142 172.8
[M]- 295.13598858 172.8
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