CID 6434477

4h-benzo(5,6)cyclohepta(1,2-d)thiazole, 9,10-dihydro-4-(3-(dimethylamino)propylidene)-2-methyl-, monohydrochloride, (z)-

Structural Information

Molecular Formula
C18H22N2S
SMILES
CC1=NC\2=C(S1)CCC3=CC=CC=C3/C2=C\CCN(C)C
InChI
InChI=1S/C18H22N2S/c1-13-19-18-16(9-6-12-20(2)3)15-8-5-4-7-14(15)10-11-17(18)21-13/h4-5,7-9H,6,10-12H2,1-3H3/b16-9+
InChIKey
SHWXURLPSDLJTO-CXUHLZMHSA-N
Compound name
(3E)-N,N-dimethyl-3-(5-methyl-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.15036 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.15764 171.6
[M+Na]+ 321.13958 178.1
[M-H]- 297.14308 178.1
[M+NH4]+ 316.18418 189.8
[M+K]+ 337.11352 177.0
[M+H-H2O]+ 281.14762 165.5
[M+HCOO]- 343.14856 187.0
[M+CH3COO]- 357.16421 182.4
[M+Na-2H]- 319.12503 172.0
[M]+ 298.14981 172.2
[M]- 298.15091 172.2
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.