CID 6444357

Xanthocillin y 1

Structural Information

Molecular Formula
C18H12N2O3
SMILES
[C-]#[N+]/C(=C\C1=CC=C(C=C1)O)/C(=C/C2=CC(=C(C=C2)O)O)/[N+]#[C-]
InChI
InChI=1S/C18H12N2O3/c1-19-15(9-12-3-6-14(21)7-4-12)16(20-2)10-13-5-8-17(22)18(23)11-13/h3-11,21-23H/b15-9-,16-10-
InChIKey
ZEVJVXZODXFQEV-VULZFCBJSA-N
Compound name
4-[(1Z,3Z)-4-(4-hydroxyphenyl)-2,3-diisocyanobuta-1,3-dienyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

304.08478 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.092056 199.9
[M+Na]+ 327.073998 207.4
[M-H]- 303.077504 199.7
[M+NH4]+ 322.118603 206.3
[M+K]+ 343.047938 192.9
[M+H-H2O]+ 287.082040 190.6
[M+HCOO]- 349.082981 206.3
[M+CH3COO]- 363.098631 211.7
[M+Na-2H]- 325.059446 197.4
[M]+ 304.08423142 184.8
[M]- 304.08532858 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

No literature data available for this compound.

Patent stripe

patents stripe