CID 3088225

Brn 4492798

Structural Information

Molecular Formula
C16H16N2OS
SMILES
C1C2=CC=CC=C2C(C3=CC=CC=C3S1)NCC(=O)N
InChI
InChI=1S/C16H16N2OS/c17-15(19)9-18-16-12-6-2-1-5-11(12)10-20-14-8-4-3-7-13(14)16/h1-8,16,18H,9-10H2,(H2,17,19)
InChIKey
POCCBPIVRYEOSQ-UHFFFAOYSA-N
Compound name
2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

284.09833 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.10561 162.2
[M+Na]+ 307.08755 166.9
[M-H]- 283.09105 167.6
[M+NH4]+ 302.13215 178.5
[M+K]+ 323.06149 166.7
[M+H-H2O]+ 267.09559 156.9
[M+HCOO]- 329.09653 177.8
[M+CH3COO]- 343.11218 172.3
[M+Na-2H]- 305.07300 166.7
[M]+ 284.09778 158.6
[M]- 284.09888 158.6
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