CID 5378293

Xantocillin

Structural Information

Molecular Formula
C18H12N2O2
SMILES
[C-]#[N+]/C(=C\C1=CC=C(C=C1)O)/C(=C/C2=CC=C(C=C2)O)/[N+]#[C-]
InChI
InChI=1S/C18H12N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H/b17-11-,18-12-
InChIKey
YBMVKDUTYAGKEW-WHYMJUELSA-N
Compound name
4-[(1Z,3Z)-4-(4-hydroxyphenyl)-2,3-diisocyanobuta-1,3-dienyl]phenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

238
Patents

288.08987 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.097146 197.6
[M+Na]+ 311.079088 205.2
[M-H]- 287.082594 198.0
[M+NH4]+ 306.123693 204.7
[M+K]+ 327.053028 190.4
[M+H-H2O]+ 271.087130 188.1
[M+HCOO]- 333.088071 204.8
[M+CH3COO]- 347.103721 211.5
[M+Na-2H]- 309.064536 195.6
[M]+ 288.08932142 182.6
[M]- 288.09041858 182.6
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