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

40680
Patents

295.13544 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.14272 167.7
[M+Na]+ 318.12466 175.9
[M-H]- 294.12816 171.4
[M+NH4]+ 313.16926 184.9
[M+K]+ 334.09860 171.8
[M+H-H2O]+ 278.13270 161.0
[M+HCOO]- 340.13364 186.3
[M+CH3COO]- 354.14929 205.7
[M+Na-2H]- 316.11011 171.6
[M]+ 295.13489 172.8
[M]- 295.13599 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.