CID 45091001

720678-32-0

Structural Information

Molecular Formula
C9H9NO2
SMILES
CC1=C(C(=CC=C1)OC)N=C=O
InChI
InChI=1S/C9H9NO2/c1-7-4-3-5-8(12-2)9(7)10-6-11/h3-5H,1-2H3
InChIKey
ODWZRDBUYGLZTO-UHFFFAOYSA-N
Compound name
2-isocyanato-1-methoxy-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

163.06332 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 130.0
[M+Na]+ 186.05254 139.6
[M-H]- 162.05604 135.9
[M+NH4]+ 181.09714 151.7
[M+K]+ 202.02648 138.4
[M+H-H2O]+ 146.06058 124.2
[M+HCOO]- 208.06152 158.1
[M+CH3COO]- 222.07717 182.7
[M+Na-2H]- 184.03799 137.8
[M]+ 163.06277 133.3
[M]- 163.06387 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