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

2
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

patents stripe