CID 57903461

Sumatriptan n-oxide

Structural Information

Molecular Formula
C14H21N3O3S
SMILES
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CC[N+](C)(C)[O-]
InChI
InChI=1S/C14H21N3O3S/c1-15-21(19,20)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2,3)18/h4-5,8-9,15-16H,6-7,10H2,1-3H3
InChIKey
GRHYJEBKFWDYFD-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-[5-(methylsulfamoylmethyl)-1H-indol-3-yl]ethanamine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

311.13037 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.137646 168.1
[M+Na]+ 334.119588 175.4
[M-H]- 310.123094 170.5
[M+NH4]+ 329.164193 183.7
[M+K]+ 350.093528 166.0
[M+H-H2O]+ 294.127630 166.6
[M+HCOO]- 356.128571 185.1
[M+CH3COO]- 370.144221 196.7
[M+Na-2H]- 332.105036 177.0
[M]+ 311.12982142 169.6
[M]- 311.13091858 169.6
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

patents stripe