CID 92259

2,6-diisopropylphenyl isocyanate

Structural Information

Molecular Formula
C13H17NO
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)N=C=O
InChI
InChI=1S/C13H17NO/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,1-4H3
InChIKey
FEUFNKALUGDEMQ-UHFFFAOYSA-N
Compound name
2-isocyanato-1,3-di(propan-2-yl)benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

1894
Patents

203.13101 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.13829 145.9
[M+Na]+ 226.12023 153.3
[M-H]- 202.12373 151.2
[M+NH4]+ 221.16483 165.9
[M+K]+ 242.09417 151.6
[M+H-H2O]+ 186.12827 139.7
[M+HCOO]- 248.12921 170.4
[M+CH3COO]- 262.14486 194.5
[M+Na-2H]- 224.10568 149.0
[M]+ 203.13046 148.0
[M]- 203.13156 148.0
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