CID 6445417

Nordithiaden

Structural Information

Molecular Formula
C16H17NS2
SMILES
CNCC/C=C\1/C2=C(SCC3=CC=CC=C31)SC=C2
InChI
InChI=1S/C16H17NS2/c1-17-9-4-7-14-13-6-3-2-5-12(13)11-19-16-15(14)8-10-18-16/h2-3,5-8,10,17H,4,9,11H2,1H3/b14-7+
InChIKey
OQKCMZLBAOBQMF-VGOFMYFVSA-N
Compound name
(3E)-N-methyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.08023 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.08751 167.3
[M+Na]+ 310.06945 173.3
[M-H]- 286.07295 172.9
[M+NH4]+ 305.11405 186.2
[M+K]+ 326.04339 170.7
[M+H-H2O]+ 270.07749 163.1
[M+HCOO]- 332.07843 178.6
[M+CH3COO]- 346.09408 177.5
[M+Na-2H]- 308.05490 168.2
[M]+ 287.07968 166.1
[M]- 287.08078 166.1
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.