CID 44137

62675-04-1

Structural Information

Molecular Formula
C19H21ClNS
SMILES
C[N+]1(CCCC2C1C3=C(C=CC(=C3)Cl)SC4=CC=CC=C24)C
InChI
InChI=1S/C19H21ClNS/c1-21(2)11-5-7-15-14-6-3-4-8-17(14)22-18-10-9-13(20)12-16(18)19(15)21/h3-4,6,8-10,12,15,19H,5,7,11H2,1-2H3/q+1
InChIKey
VGLYOFIVLPBODU-UHFFFAOYSA-N
Compound name
18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.10834 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11562 173.1
[M+Na]+ 353.09756 181.5
[M-H]- 329.10106 178.3
[M+NH4]+ 348.14216 191.3
[M+K]+ 369.07150 172.4
[M+H-H2O]+ 313.10560 169.4
[M+HCOO]- 375.10654 178.3
[M+CH3COO]- 389.12219 182.7
[M+Na-2H]- 351.08301 178.8
[M]+ 330.10779 170.2
[M]- 330.10889 170.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.