CID 372123

Nsc647068

Structural Information

Molecular Formula
C9H12ClNO
SMILES
C1CC2C=C(CCC(=O)N2C1)Cl
InChI
InChI=1S/C9H12ClNO/c10-7-3-4-9(12)11-5-1-2-8(11)6-7/h6,8H,1-5H2
InChIKey
KTLZHGMICIFUTM-UHFFFAOYSA-N
Compound name
8-chloro-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.06075 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.06803 135.4
[M+Na]+ 208.04997 143.1
[M-H]- 184.05347 139.2
[M+NH4]+ 203.09457 156.4
[M+K]+ 224.02391 142.5
[M+H-H2O]+ 168.05801 129.9
[M+HCOO]- 230.05895 150.4
[M+CH3COO]- 244.07460 148.1
[M+Na-2H]- 206.03542 139.2
[M]+ 185.06020 131.2
[M]- 185.06130 131.2
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.