CID 327416

Nsc302358

Structural Information

Molecular Formula
C15H18NOS2
SMILES
COC1=CC=C(C=C1)C2=CSC(=[N+]3CCCCC3)S2
InChI
InChI=1S/C15H18NOS2/c1-17-13-7-5-12(6-8-13)14-11-18-15(19-14)16-9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3/q+1
InChIKey
NNEBANCRSJZTKH-UHFFFAOYSA-N
Compound name
1-[4-(4-methoxyphenyl)-1,3-dithiol-2-ylidene]piperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

292.08298 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.09026 164.5
[M+Na]+ 315.07220 172.0
[M-H]- 291.07570 172.8
[M+NH4]+ 310.11680 180.9
[M+K]+ 331.04614 160.8
[M+H-H2O]+ 275.08024 160.0
[M+HCOO]- 337.08118 175.3
[M+CH3COO]- 351.09683 189.2
[M+Na-2H]- 313.05765 164.9
[M]+ 292.08243 161.9
[M]- 292.08353 161.9
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

patents stripe