CID 12793517

2,4,5-trimethylphenyl isocyanate

Structural Information

Molecular Formula
C10H11NO
SMILES
CC1=CC(=C(C=C1C)N=C=O)C
InChI
InChI=1S/C10H11NO/c1-7-4-9(3)10(11-6-12)5-8(7)2/h4-5H,1-3H3
InChIKey
MAIFYUSBGLFXDA-UHFFFAOYSA-N
Compound name
1-isocyanato-2,4,5-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

161.08406 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.091336 130.7
[M+Na]+ 184.073278 140.8
[M-H]- 160.076784 136.8
[M+NH4]+ 179.117883 152.9
[M+K]+ 200.047218 139.0
[M+H-H2O]+ 144.081320 125.2
[M+HCOO]- 206.082261 158.2
[M+CH3COO]- 220.097911 184.8
[M+Na-2H]- 182.058726 137.3
[M]+ 161.08351142 133.3
[M]- 161.08460858 133.3
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