CID 6455733

5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene

Structural Information

Molecular Formula
C15H14N2O2
SMILES
C1C=CC=CC1(CC2(CC=CC=C2)N=C=O)N=C=O
InChI
InChI=1S/C15H14N2O2/c18-12-16-14(7-3-1-4-8-14)11-15(17-13-19)9-5-2-6-10-15/h1-7,9H,8,10-11H2
InChIKey
IWGYVVIYQQFRKB-UHFFFAOYSA-N
Compound name
5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

254.10553 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.112806 155.5
[M+Na]+ 277.094748 161.9
[M-H]- 253.098254 164.4
[M+NH4]+ 272.139353 176.3
[M+K]+ 293.068688 159.2
[M+H-H2O]+ 237.102790 147.7
[M+HCOO]- 299.103731 183.0
[M+CH3COO]- 313.119381 199.3
[M+Na-2H]- 275.080196 164.9
[M]+ 254.10498142 154.9
[M]- 254.10607858 154.9
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