CID 162780

Pannarin

Structural Information

Molecular Formula
C18H15ClO6
SMILES
CC1=CC(=C(C2=C1OC3=C(C(=C(C(=C3C(=O)O2)C)Cl)O)C=O)C)OC
InChI
InChI=1S/C18H15ClO6/c1-7-5-11(23-4)8(2)16-15(7)24-17-10(6-20)14(21)13(19)9(3)12(17)18(22)25-16/h5-6,21H,1-4H3
InChIKey
LVGKNESDSKGROR-UHFFFAOYSA-N
Compound name
8-chloro-9-hydroxy-3-methoxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

5
Patents

362.05573 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.06301 176.6
[M+Na]+ 385.04495 189.4
[M-H]- 361.04845 185.0
[M+NH4]+ 380.08955 190.1
[M+K]+ 401.01889 192.4
[M+H-H2O]+ 345.05299 172.3
[M+HCOO]- 407.05393 189.8
[M+CH3COO]- 421.06958 217.8
[M+Na-2H]- 383.03040 180.1
[M]+ 362.05518 184.8
[M]- 362.05628 184.8
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