CID 44146

62715-13-3

Structural Information

Molecular Formula
C18H19ClNS
SMILES
C[N+]1(CCC2C1C3=C(C=CC(=C3)Cl)SC4=CC=CC=C24)C
InChI
InChI=1S/C18H19ClNS/c1-20(2)10-9-14-13-5-3-4-6-16(13)21-17-8-7-12(19)11-15(17)18(14)20/h3-8,11,14,18H,9-10H2,1-2H3/q+1
InChIKey
IDACGEVKHXFPBN-UHFFFAOYSA-N
Compound name
17-chloro-3,3-dimethyl-13-thia-3-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.09268 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.09996 172.2
[M+Na]+ 339.08190 182.2
[M-H]- 315.08540 178.4
[M+NH4]+ 334.12650 193.0
[M+K]+ 355.05584 172.6
[M+H-H2O]+ 299.08994 169.4
[M+HCOO]- 361.09088 179.9
[M+CH3COO]- 375.10653 183.0
[M+Na-2H]- 337.06735 176.4
[M]+ 316.09213 171.2
[M]- 316.09323 171.2
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.