CID 56843495

65576-13-8

Structural Information

Molecular Formula
C18H19NS
SMILES
CN1CC[C@H]2[C@H](C1)C3=CC=CC=C3SC4=CC=CC=C24
InChI
InChI=1S/C18H19NS/c1-19-11-10-13-14-6-2-4-8-17(14)20-18-9-5-3-7-15(18)16(13)12-19/h2-9,13,16H,10-12H2,1H3/t13-,16+/m1/s1
InChIKey
NEQOHDVAFMMCPE-CJNGLKHVSA-N
Compound name
(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.1238 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.131076 162.7
[M+Na]+ 304.113018 169.1
[M-H]- 280.116524 167.9
[M+NH4]+ 299.157623 180.0
[M+K]+ 320.086958 166.8
[M+H-H2O]+ 264.121060 157.0
[M+HCOO]- 326.122001 173.1
[M+CH3COO]- 340.137651 172.8
[M+Na-2H]- 302.098466 167.2
[M]+ 281.12325142 158.8
[M]- 281.12434858 158.8
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.