CID 216604

37483-68-4

Structural Information

Molecular Formula
C11H12ClNO2
SMILES
C1CC(C2=C(C=C(C=C2)Cl)OC1)NC=O
InChI
InChI=1S/C11H12ClNO2/c12-8-3-4-9-10(13-7-14)2-1-5-15-11(9)6-8/h3-4,6-7,10H,1-2,5H2,(H,13,14)
InChIKey
MHQXOVNDUKNURB-UHFFFAOYSA-N
Compound name
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.05565 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.06293 143.6
[M+Na]+ 248.04487 150.7
[M-H]- 224.04837 149.4
[M+NH4]+ 243.08947 161.3
[M+K]+ 264.01881 152.1
[M+H-H2O]+ 208.05291 138.8
[M+HCOO]- 270.05385 160.4
[M+CH3COO]- 284.06950 190.9
[M+Na-2H]- 246.03032 151.0
[M]+ 225.05510 141.9
[M]- 225.05620 141.9
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

No patent data available for this compound.