CID 98605

2,5-dimethylphenyl isocyanate

Structural Information

Molecular Formula
C9H9NO
SMILES
CC1=CC(=C(C=C1)C)N=C=O
InChI
InChI=1S/C9H9NO/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3
InChIKey
SOXVXJQIQVOCAY-UHFFFAOYSA-N
Compound name
2-isocyanato-1,4-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

510
Patents

147.06842 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.07570 129.1
[M+Na]+ 170.05764 142.8
[M+NH4]+ 165.10224 138.1
[M+K]+ 186.03158 135.5
[M-H]- 146.06114 132.4
[M+Na-2H]- 168.04309 137.1
[M]+ 147.06787 132.0
[M]- 147.06897 132.0
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