CID 56618

93361-73-0

Structural Information

Molecular Formula
C17H17NS
SMILES
CN1CC2CC3=CC=CC=C3SC4=CC=CC(=C24)C1
InChI
InChI=1S/C17H17NS/c1-18-10-13-6-4-8-16-17(13)14(11-18)9-12-5-2-3-7-15(12)19-16/h2-8,14H,9-11H2,1H3
InChIKey
BTMBDRIKPNQIGA-UHFFFAOYSA-N
Compound name
12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.1082 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.115476 159.9
[M+Na]+ 290.097418 166.8
[M-H]- 266.100924 164.8
[M+NH4]+ 285.142023 178.1
[M+K]+ 306.071358 164.7
[M+H-H2O]+ 250.105460 154.5
[M+HCOO]- 312.106401 170.7
[M+CH3COO]- 326.122051 170.4
[M+Na-2H]- 288.082866 165.2
[M]+ 267.10765142 157.5
[M]- 267.10874858 157.5
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.