CID 392087

Nsc691899

Structural Information

Molecular Formula
C19H20NO2S2
SMILES
CSC(=[N+]1CCOCC1)CC2=CC3=C(C=C2)OC4=CC=CC=C4S3
InChI
InChI=1S/C19H20NO2S2/c1-23-19(20-8-10-21-11-9-20)13-14-6-7-16-18(12-14)24-17-5-3-2-4-15(17)22-16/h2-7,12H,8-11,13H2,1H3/q+1
InChIKey
QFGHVXPYRHVWJH-UHFFFAOYSA-N
Compound name
4-(1-methylsulfanyl-2-phenoxathiin-2-ylethylidene)morpholin-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.09354 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10082 174.3
[M+Na]+ 381.08276 179.6
[M-H]- 357.08626 180.9
[M+NH4]+ 376.12736 185.2
[M+K]+ 397.05670 170.6
[M+H-H2O]+ 341.09080 169.2
[M+HCOO]- 403.09174 177.9
[M+CH3COO]- 417.10739 182.8
[M+Na-2H]- 379.06821 179.9
[M]+ 358.09299 172.4
[M]- 358.09409 172.4
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.