CID 6857845

Benzo(e)naphtho(1,2-b)thiepin, 7,12-dihydro-7-(3-(dimethylamino)propylidene)-, hydrochloride

Structural Information

Molecular Formula
C23H23NS
SMILES
CN(C)CC/C=C/1\C2=C(C3=CC=CC=C3C=C2)SCC4=CC=CC=C41
InChI
InChI=1S/C23H23NS/c1-24(2)15-7-12-21-19-10-5-4-9-18(19)16-25-23-20-11-6-3-8-17(20)13-14-22(21)23/h3-6,8-14H,7,15-16H2,1-2H3/b21-12-
InChIKey
GGSKMJNMTZUZJV-MTJSOVHGSA-N
Compound name
(3Z)-N,N-dimethyl-3-(10-thiatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaen-2-ylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.15512 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.16240 182.2
[M+Na]+ 368.14434 187.9
[M-H]- 344.14784 189.8
[M+NH4]+ 363.18894 198.6
[M+K]+ 384.11828 185.5
[M+H-H2O]+ 328.15238 176.7
[M+HCOO]- 390.15332 196.3
[M+CH3COO]- 404.16897 191.9
[M+Na-2H]- 366.12979 186.0
[M]+ 345.15457 181.8
[M]- 345.15567 181.8
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.