CID 3087407

114431-30-0

Structural Information

Molecular Formula
C19H21NS
SMILES
CN(C)CC12CC(C3=CC=CC=C3C1)SC4=CC=CC=C24
InChI
InChI=1S/C19H21NS/c1-20(2)13-19-11-14-7-3-4-8-15(14)18(12-19)21-17-10-6-5-9-16(17)19/h3-10,18H,11-13H2,1-2H3
InChIKey
MWNVEHTZUCPTIV-UHFFFAOYSA-N
Compound name
N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.13947 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.146746 164.0
[M+Na]+ 318.128688 170.5
[M-H]- 294.132194 168.7
[M+NH4]+ 313.173293 185.6
[M+K]+ 334.102628 165.6
[M+H-H2O]+ 278.136730 156.3
[M+HCOO]- 340.137671 176.3
[M+CH3COO]- 354.153321 174.7
[M+Na-2H]- 316.114136 171.6
[M]+ 295.13892142 165.1
[M]- 295.14001858 165.1
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

patents stripe