CID 6437723

89dhk9432d

Structural Information

Molecular Formula
C17H19NS
SMILES
CNCC/C=C\1/C2=C(CCC3=CC=CC=C31)SC=C2
InChI
InChI=1S/C17H19NS/c1-18-11-4-7-15-14-6-3-2-5-13(14)8-9-17-16(15)10-12-19-17/h2-3,5-7,10,12,18H,4,8-9,11H2,1H3/b15-7+
InChIKey
RDBMZAMQBNYOIJ-VIZOYTHASA-N
Compound name
(3E)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

269.1238 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.13108 163.7
[M+Na]+ 292.11302 169.5
[M-H]- 268.11652 169.9
[M+NH4]+ 287.15762 183.3
[M+K]+ 308.08696 167.3
[M+H-H2O]+ 252.12106 159.2
[M+HCOO]- 314.12200 180.2
[M+CH3COO]- 328.13765 174.7
[M+Na-2H]- 290.09847 165.9
[M]+ 269.12325 161.9
[M]- 269.12435 161.9
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