CID 137096

2,3-dimethylphenyl isocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1729
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 126.7
[M+Na]+ 170.05764 136.3
[M-H]- 146.06114 132.6
[M+NH4]+ 165.10224 149.2
[M+K]+ 186.03158 134.7
[M+H-H2O]+ 130.06568 121.2
[M+HCOO]- 192.06662 154.6
[M+CH3COO]- 206.08227 180.6
[M+Na-2H]- 168.04309 134.6
[M]+ 147.06787 128.6
[M]- 147.06897 128.6
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