CID 56618

2,3,12,12a-tetrahydro-2-methyl-1h-(1)benzothiepino(4,3,2-de)isoquinoline maleate

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]+ 268.11548 159.9
[M+Na]+ 290.09742 166.8
[M-H]- 266.10092 164.8
[M+NH4]+ 285.14202 178.1
[M+K]+ 306.07136 164.7
[M+H-H2O]+ 250.10546 154.5
[M+HCOO]- 312.10640 170.7
[M+CH3COO]- 326.12205 170.4
[M+Na-2H]- 288.08287 165.2
[M]+ 267.10765 157.5
[M]- 267.10875 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.