CID 6444358

Xanthocillin y 2

Structural Information

Molecular Formula
C18H12N2O4
SMILES
[C-]#[N+]/C(=C\C1=CC(=C(C=C1)O)O)/C(=C/C2=CC(=C(C=C2)O)O)/[N+]#[C-]
InChI
InChI=1S/C18H12N2O4/c1-19-13(7-11-3-5-15(21)17(23)9-11)14(20-2)8-12-4-6-16(22)18(24)10-12/h3-10,21-24H/b13-7-,14-8-
InChIKey
ZKYALRSZGHMWMS-PVRNWPCDSA-N
Compound name
4-[(1Z,3Z)-4-(3,4-dihydroxyphenyl)-2,3-diisocyanobuta-1,3-dienyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

320.0797 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.08698 202.1
[M+Na]+ 343.06892 209.6
[M-H]- 319.07242 201.4
[M+NH4]+ 338.11352 207.7
[M+K]+ 359.04286 195.4
[M+H-H2O]+ 303.07696 193.1
[M+HCOO]- 365.07790 207.6
[M+CH3COO]- 379.09355 212.0
[M+Na-2H]- 341.05437 199.1
[M]+ 320.07915 186.9
[M]- 320.08025 186.9
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

patents stripe