CID 1827526

1-propanamine, n,n-dimethyl-3-(1,2,4-trichloro-9h-thioxanthen-9-ylidene)-, (e)-, methanesulfonate, hydrate

Structural Information

Molecular Formula
C18H16Cl3NS
SMILES
CN(C)CC/C=C/1\C2=CC=CC=C2SC3=C1C(=C(C=C3Cl)Cl)Cl
InChI
InChI=1S/C18H16Cl3NS/c1-22(2)9-5-7-12-11-6-3-4-8-15(11)23-18-14(20)10-13(19)17(21)16(12)18/h3-4,6-8,10H,5,9H2,1-2H3/b12-7+
InChIKey
RTQZONZWALSHHP-KPKJPENVSA-N
Compound name
(3E)-N,N-dimethyl-3-(1,2,4-trichlorothioxanthen-9-ylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.0069 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.01418 181.6
[M+Na]+ 405.99612 191.8
[M-H]- 381.99962 186.4
[M+NH4]+ 401.04072 198.6
[M+K]+ 421.97006 184.0
[M+H-H2O]+ 366.00416 177.4
[M+HCOO]- 428.00510 183.0
[M+CH3COO]- 442.02075 191.6
[M+Na-2H]- 403.98157 181.9
[M]+ 383.00635 188.3
[M]- 383.00745 188.3
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.