CID 110541

1,3-diazetidine-2,4-dione, 1,3-bis(4-isocyanato-3-methylphenyl)-

Structural Information

Molecular Formula
C18H12N4O4
SMILES
CC1=C(C=CC(=C1)N2C(=O)N(C2=O)C3=CC(=C(C=C3)N=C=O)C)N=C=O
InChI
InChI=1S/C18H12N4O4/c1-11-7-13(3-5-15(11)19-9-23)21-17(25)22(18(21)26)14-4-6-16(20-10-24)12(2)8-14/h3-8H,1-2H3
InChIKey
FFCQMNGJCHMYPZ-UHFFFAOYSA-N
Compound name
1,3-bis(4-isocyanato-3-methylphenyl)-1,3-diazetidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.08585 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.09313 180.1
[M+Na]+ 371.07507 189.2
[M-H]- 347.07857 190.3
[M+NH4]+ 366.11967 185.0
[M+K]+ 387.04901 188.3
[M+H-H2O]+ 331.08311 163.4
[M+HCOO]- 393.08405 204.7
[M+CH3COO]- 407.09970 225.8
[M+Na-2H]- 369.06052 182.0
[M]+ 348.08530 192.9
[M]- 348.08640 192.9
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

No patent data available for this compound.