CID 6441021

Xanthocillin x monomethyl ether

Structural Information

Molecular Formula
C19H14N2O2
SMILES
COC1=CC=C(C=C1)/C=C(/C(=C/C2=CC=C(C=C2)O)/[N+]#[C-])\[N+]#[C-]
InChI
InChI=1S/C19H14N2O2/c1-20-18(12-14-4-8-16(22)9-5-14)19(21-2)13-15-6-10-17(23-3)11-7-15/h4-13,22H,3H3/b18-12-,19-13-
InChIKey
NIFGBMKUAMIQJA-BKHHGCLFSA-N
Compound name
4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

302.10553 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.112806 199.3
[M+Na]+ 325.094748 206.9
[M-H]- 301.098254 200.4
[M+NH4]+ 320.139353 206.5
[M+K]+ 341.068688 192.4
[M+H-H2O]+ 285.102790 189.4
[M+HCOO]- 347.103731 207.2
[M+CH3COO]- 361.119381 215.2
[M+Na-2H]- 323.080196 197.4
[M]+ 302.10498142 185.6
[M]- 302.10607858 185.6
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