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]+ 296.14675 164.0
[M+Na]+ 318.12869 170.5
[M-H]- 294.13219 168.7
[M+NH4]+ 313.17329 185.6
[M+K]+ 334.10263 165.6
[M+H-H2O]+ 278.13673 156.3
[M+HCOO]- 340.13767 176.3
[M+CH3COO]- 354.15332 174.7
[M+Na-2H]- 316.11414 171.6
[M]+ 295.13892 165.1
[M]- 295.14002 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