CID 60857

Zolmitriptan

Structural Information

Molecular Formula
C16H21N3O2
SMILES
CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3
InChI
InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
InChIKey
ULSDMUVEXKOYBU-ZDUSSCGKSA-N
Compound name
(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

496
References

16324
Patents

287.1634 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.17068 167.7
[M+Na]+ 310.15262 174.8
[M-H]- 286.15612 172.4
[M+NH4]+ 305.19722 183.1
[M+K]+ 326.12656 171.3
[M+H-H2O]+ 270.16066 160.0
[M+HCOO]- 332.16160 186.9
[M+CH3COO]- 346.17725 178.7
[M+Na-2H]- 308.13807 168.7
[M]+ 287.16285 168.3
[M]- 287.16395 168.3
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