CID 75500

2422-91-5

Structural Information

Molecular Formula
C22H13N3O3
SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)N=C=O)C3=CC=C(C=C3)N=C=O)N=C=O
InChI
InChI=1S/C22H13N3O3/c26-13-23-19-7-1-16(2-8-19)22(17-3-9-20(10-4-17)24-14-27)18-5-11-21(12-6-18)25-15-28/h1-12,22H
InChIKey
LTIKIBFTASQKMM-UHFFFAOYSA-N
Compound name
1-[bis(4-isocyanatophenyl)methyl]-4-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11085
Patents

367.0957 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.10298 186.3
[M+Na]+ 390.08492 193.3
[M-H]- 366.08842 199.9
[M+NH4]+ 385.12952 198.7
[M+K]+ 406.05886 188.4
[M+H-H2O]+ 350.09296 174.7
[M+HCOO]- 412.09390 217.2
[M+CH3COO]- 426.10955 228.3
[M+Na-2H]- 388.07037 191.8
[M]+ 367.09515 189.0
[M]- 367.09625 189.0
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