CID 93102

2,4-toluene diisocyanate dimer

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

628
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

literature stripe

Patent stripe

patents stripe