CID 6444714

Cis-2-tert-butyl-9-(dimethylaminopropylidene)thioxanthene hydrogen succinate monohydrate

Structural Information

Molecular Formula
C22H27NS
SMILES
CC(C)(C)C1=CC\2=C(C=C1)SC3=CC=CC=C3/C2=C\CCN(C)C
InChI
InChI=1S/C22H27NS/c1-22(2,3)16-12-13-21-19(15-16)17(10-8-14-23(4)5)18-9-6-7-11-20(18)24-21/h6-7,9-13,15H,8,14H2,1-5H3/b17-10+
InChIKey
VKSZIBXDSPLHCY-LICLKQGHSA-N
Compound name
(3E)-3-(2-tert-butylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.18643 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.19371 181.9
[M+Na]+ 360.17565 188.3
[M-H]- 336.17915 187.6
[M+NH4]+ 355.22025 199.0
[M+K]+ 376.14959 182.7
[M+H-H2O]+ 320.18369 174.5
[M+HCOO]- 382.18463 195.2
[M+CH3COO]- 396.20028 219.2
[M+Na-2H]- 358.16110 184.6
[M]+ 337.18588 185.0
[M]- 337.18698 185.0
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.