CID 77992

Frovatriptan

Structural Information

Molecular Formula
C14H17N3O
SMILES
CN[C@@H]1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)N
InChI
InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m1/s1
InChIKey
XPSQPHWEGNHMSK-SECBINFHSA-N
Compound name
(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

242
References

8002
Patents

243.13716 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.144436 152.8
[M+Na]+ 266.126378 160.3
[M-H]- 242.129884 155.4
[M+NH4]+ 261.170983 171.6
[M+K]+ 282.100318 155.1
[M+H-H2O]+ 226.134420 146.2
[M+HCOO]- 288.135361 172.8
[M+CH3COO]- 302.151011 164.2
[M+Na-2H]- 264.111826 157.4
[M]+ 243.13661142 149.1
[M]- 243.13770858 149.1
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