CID 391350

Nsc690380

Structural Information

Molecular Formula
C18H19N3O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NN2C3=C(CCCCC3)C=C(C2=O)C#N
InChI
InChI=1S/C18H19N3O3S/c1-13-7-9-16(10-8-13)25(23,24)20-21-17-6-4-2-3-5-14(17)11-15(12-19)18(21)22/h7-11,20H,2-6H2,1H3
InChIKey
AYKRKXSQSACFJF-UHFFFAOYSA-N
Compound name
N-(3-cyano-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-yl)-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.11472 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.12200 193.4
[M+Na]+ 380.10394 201.6
[M-H]- 356.10744 199.2
[M+NH4]+ 375.14854 203.8
[M+K]+ 396.07788 200.1
[M+H-H2O]+ 340.11198 179.9
[M+HCOO]- 402.11292 203.8
[M+CH3COO]- 416.12857 222.3
[M+Na-2H]- 378.08939 194.7
[M]+ 357.11417 186.8
[M]- 357.11527 186.8
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.