CID 5474692

Nsc 84988

Structural Information

Molecular Formula
C20H22ClNS
SMILES
CCN(CC)CC/C=C/1\C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C20H22ClNS/c1-3-22(4-2)13-7-9-16-17-8-5-6-10-19(17)23-20-12-11-15(21)14-18(16)20/h5-6,8-12,14H,3-4,7,13H2,1-2H3/b16-9+
InChIKey
UPHGTYDNGXFISV-CXUHLZMHSA-N
Compound name
(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.11615 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.12343 178.6
[M+Na]+ 366.10537 186.2
[M-H]- 342.10887 184.3
[M+NH4]+ 361.14997 196.3
[M+K]+ 382.07931 179.0
[M+H-H2O]+ 326.11341 171.9
[M+HCOO]- 388.11435 189.7
[M+CH3COO]- 402.13000 189.1
[M+Na-2H]- 364.09082 181.1
[M]+ 343.11560 183.8
[M]- 343.11670 183.8
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

No patent data available for this compound.