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]+ 299.157636 171.6
[M+Na]+ 321.139578 178.1
[M-H]- 297.143084 178.1
[M+NH4]+ 316.184183 189.8
[M+K]+ 337.113518 177.0
[M+H-H2O]+ 281.147620 165.5
[M+HCOO]- 343.148561 187.0
[M+CH3COO]- 357.164211 182.4
[M+Na-2H]- 319.125026 172.0
[M]+ 298.14981142 172.2
[M]- 298.15090858 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.