CID 6444453

Xanthocillin x dimethyl ether

Structural Information

Molecular Formula
C20H16N2O2
SMILES
COC1=CC=C(C=C1)/C=C(\[N+]#[C-])/C(=C/C2=CC=C(C=C2)OC)/[N+]#[C-]
InChI
InChI=1S/C20H16N2O2/c1-21-19(13-15-5-9-17(23-3)10-6-15)20(22-2)14-16-7-11-18(24-4)12-8-16/h5-14H,3-4H3/b19-13-,20-14-
InChIKey
VJKZMXOJMQCHRI-AXPXABNXSA-N
Compound name
1-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

316.1212 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12848 201.1
[M+Na]+ 339.11042 208.7
[M-H]- 315.11392 202.9
[M+NH4]+ 334.15502 208.4
[M+K]+ 355.08436 194.5
[M+H-H2O]+ 299.11846 190.8
[M+HCOO]- 361.11940 209.7
[M+CH3COO]- 375.13505 218.9
[M+Na-2H]- 337.09587 199.2
[M]+ 316.12065 188.7
[M]- 316.12175 188.7
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