CID 78885

5206-52-0

Structural Information

Molecular Formula
C17H14N4O3
SMILES
CC1=C(C=C(C=C1)NC(=O)NC2=CC(=C(C=C2)C)N=C=O)N=C=O
InChI
InChI=1S/C17H14N4O3/c1-11-3-5-13(7-15(11)18-9-22)20-17(24)21-14-6-4-12(2)16(8-14)19-10-23/h3-8H,1-2H3,(H2,20,21,24)
InChIKey
VZWWZEJXAIOUFX-UHFFFAOYSA-N
Compound name
1,3-bis(3-isocyanato-4-methylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

334
Patents

322.1066 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.113876 173.7
[M+Na]+ 345.095818 181.2
[M-H]- 321.099324 183.8
[M+NH4]+ 340.140423 188.2
[M+K]+ 361.069758 177.9
[M+H-H2O]+ 305.103860 164.1
[M+HCOO]- 367.104801 204.6
[M+CH3COO]- 381.120451 221.7
[M+Na-2H]- 343.081266 178.6
[M]+ 322.10605142 176.0
[M]- 322.10714858 176.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe