CID 81845

1,3,5-triisocyanato-2-methylbenzene

Structural Information

Molecular Formula
C10H5N3O3
SMILES
CC1=C(C=C(C=C1N=C=O)N=C=O)N=C=O
InChI
InChI=1S/C10H5N3O3/c1-7-9(12-5-15)2-8(11-4-14)3-10(7)13-6-16/h2-3H,1H3
InChIKey
PFUKECZPRROVOD-UHFFFAOYSA-N
Compound name
1,3,5-triisocyanato-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11833
Patents

215.0331 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.04038 139.6
[M+Na]+ 238.02232 149.8
[M-H]- 214.02582 148.4
[M+NH4]+ 233.06692 159.8
[M+K]+ 253.99626 148.3
[M+H-H2O]+ 198.03036 132.3
[M+HCOO]- 260.03130 173.2
[M+CH3COO]- 274.04695 199.5
[M+Na-2H]- 236.00777 147.7
[M]+ 215.03255 144.3
[M]- 215.03365 144.3
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