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]+ 312.13765 168.1
[M+Na]+ 334.11959 175.4
[M-H]- 310.12309 170.5
[M+NH4]+ 329.16419 183.7
[M+K]+ 350.09353 166.0
[M+H-H2O]+ 294.12763 166.6
[M+HCOO]- 356.12857 185.1
[M+CH3COO]- 370.14422 196.7
[M+Na-2H]- 332.10504 177.0
[M]+ 311.12982 169.6
[M]- 311.13092 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