CID 5387596

Nsc625059

Structural Information

Molecular Formula
C19H17ClO5
SMILES
C/C=C(\C)/C1=CC(=C(C2=C1OC3=C(C(=C(C(=C3)O)Cl)C)C(=O)O2)C)O
InChI
InChI=1S/C19H17ClO5/c1-5-8(2)11-6-12(21)9(3)17-18(11)24-14-7-13(22)16(20)10(4)15(14)19(23)25-17/h5-7,21-22H,1-4H3/b8-5+
InChIKey
KZPINWADEGOBQG-VMPITWQZSA-N
Compound name
1-[(E)-but-2-en-2-yl]-8-chloro-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

360.07645 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.08373 178.5
[M+Na]+ 383.06567 189.7
[M-H]- 359.06917 185.2
[M+NH4]+ 378.11027 191.2
[M+K]+ 399.03961 191.4
[M+H-H2O]+ 343.07371 174.5
[M+HCOO]- 405.07465 189.0
[M+CH3COO]- 419.09030 215.4
[M+Na-2H]- 381.05112 180.5
[M]+ 360.07590 183.0
[M]- 360.07700 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.