CID 3071315

3-methyl-11-(2-(dimethylamino)ethyl)thio-6,11-dihydrodibenz(b,e)oxepin

Structural Information

Molecular Formula
C19H23NOS
SMILES
CC1=CC2=C(C=C1)C(C3=CC=CC=C3CO2)SCCN(C)C
InChI
InChI=1S/C19H23NOS/c1-14-8-9-17-18(12-14)21-13-15-6-4-5-7-16(15)19(17)22-11-10-20(2)3/h4-9,12,19H,10-11,13H2,1-3H3
InChIKey
BAMWKGCJHKPIRW-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-[(3-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

313.15002 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.15730 172.3
[M+Na]+ 336.13924 177.7
[M-H]- 312.14274 180.2
[M+NH4]+ 331.18384 188.0
[M+K]+ 352.11318 179.2
[M+H-H2O]+ 296.14728 166.7
[M+HCOO]- 358.14822 187.1
[M+CH3COO]- 372.16387 183.0
[M+Na-2H]- 334.12469 175.8
[M]+ 313.14947 174.3
[M]- 313.15057 174.3
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