CID 1715125

Northiadene hydrochloride

Structural Information

Molecular Formula
C18H19NS
SMILES
CNCC/C=C\1/C2=CC=CC=C2CSC3=CC=CC=C31
InChI
InChI=1S/C18H19NS/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-
InChIKey
FTELXJYVTOFJAI-YBEGLDIGSA-N
Compound name
(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

281.1238 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.13108 164.1
[M+Na]+ 304.11302 169.5
[M-H]- 280.11652 169.9
[M+NH4]+ 299.15762 181.5
[M+K]+ 320.08696 167.5
[M+H-H2O]+ 264.12106 159.2
[M+HCOO]- 326.12200 179.6
[M+CH3COO]- 340.13765 174.6
[M+Na-2H]- 302.09847 168.7
[M]+ 281.12325 161.8
[M]- 281.12435 161.8
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