CID 383021

Nsc671005

Structural Information

Molecular Formula
C16H18ClNO5
SMILES
COC1=C(C(=C2C(=C1)C3C(C2=O)N3C(=O)CCCCl)OC)OC
InChI
InChI=1S/C16H18ClNO5/c1-21-9-7-8-11(16(23-3)15(9)22-2)14(20)13-12(8)18(13)10(19)5-4-6-17/h7,12-13H,4-6H2,1-3H3
InChIKey
VOIKCNFYYBIBEC-UHFFFAOYSA-N
Compound name
1-(4-chlorobutanoyl)-3,4,5-trimethoxy-1a,6a-dihydroindeno[1,2-b]azirin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.08734 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.09462 178.4
[M+Na]+ 362.07656 191.3
[M-H]- 338.08006 183.5
[M+NH4]+ 357.12116 191.6
[M+K]+ 378.05050 185.0
[M+H-H2O]+ 322.08460 173.3
[M+HCOO]- 384.08554 193.4
[M+CH3COO]- 398.10119 214.4
[M+Na-2H]- 360.06201 178.7
[M]+ 339.08679 192.0
[M]- 339.08789 192.0
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.