CID 13661410

102732-68-3

Structural Information

Molecular Formula
C18H20NOS3
SMILES
CC[N+](=C1SC(S1)(CC(=O)C2=CC=CS2)C3=CC=CC=C3)CC
InChI
InChI=1S/C18H20NOS3/c1-3-19(4-2)17-22-18(23-17,14-9-6-5-7-10-14)13-15(20)16-11-8-12-21-16/h5-12H,3-4,13H2,1-2H3/q+1
InChIKey
RFNGTBCIZLUOSI-UHFFFAOYSA-N
Compound name
diethyl-[4-(2-oxo-2-thiophen-2-ylethyl)-4-phenyl-1,3-dithietan-2-ylidene]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.0707 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.07798 174.9
[M+Na]+ 385.05992 177.1
[M-H]- 361.06342 182.7
[M+NH4]+ 380.10452 184.2
[M+K]+ 401.03386 169.0
[M+H-H2O]+ 345.06796 163.7
[M+HCOO]- 407.06890 180.5
[M+CH3COO]- 421.08455 210.1
[M+Na-2H]- 383.04537 174.7
[M]+ 362.07015 182.3
[M]- 362.07125 182.3
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.