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

7
Patents

304.08478 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09206 199.9
[M+Na]+ 327.07400 207.4
[M-H]- 303.07750 199.7
[M+NH4]+ 322.11860 206.3
[M+K]+ 343.04794 192.9
[M+H-H2O]+ 287.08204 190.6
[M+HCOO]- 349.08298 206.3
[M+CH3COO]- 363.09863 211.7
[M+Na-2H]- 325.05945 197.4
[M]+ 304.08423 184.8
[M]- 304.08533 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