CID 6912229

12-(3-dimethylaminopropylidene)-12h-benzo(f)naphtho(1,8-bc)thiepin hydrochloride monohydrate

Structural Information

Molecular Formula
C22H21NS
SMILES
CN(C)CC/C=C/1\C2=CC=CC=C2SC3=CC=CC4=C3C1=CC=C4
InChI
InChI=1S/C22H21NS/c1-23(2)15-7-12-17-18-10-3-4-13-20(18)24-21-14-6-9-16-8-5-11-19(17)22(16)21/h3-6,8-14H,7,15H2,1-2H3/b17-12+
InChIKey
JXSZELVMBVNGNS-SFQUDFHCSA-N
Compound name
(3Z)-N,N-dimethyl-3-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-ylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.13947 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14675 180.5
[M+Na]+ 354.12869 188.6
[M-H]- 330.13219 188.7
[M+NH4]+ 349.17329 198.1
[M+K]+ 370.10263 186.4
[M+H-H2O]+ 314.13673 175.4
[M+HCOO]- 376.13767 197.6
[M+CH3COO]- 390.15332 191.5
[M+Na-2H]- 352.11414 186.8
[M]+ 331.13892 184.2
[M]- 331.14002 184.2
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.