CID 2736199

50528-53-5

Structural Information

Molecular Formula
C9H9NO3
SMILES
COC1=C(C(=CC=C1)OC)N=C=O
InChI
InChI=1S/C9H9NO3/c1-12-7-4-3-5-8(13-2)9(7)10-6-11/h3-5H,1-2H3
InChIKey
RZMPHPHMBXRRPB-UHFFFAOYSA-N
Compound name
2-isocyanato-1,3-dimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

179.05824 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 133.1
[M+Na]+ 202.04746 142.5
[M-H]- 178.05096 138.9
[M+NH4]+ 197.09206 154.0
[M+K]+ 218.02140 141.9
[M+H-H2O]+ 162.05550 127.0
[M+HCOO]- 224.05644 161.4
[M+CH3COO]- 238.07209 184.7
[M+Na-2H]- 200.03291 140.9
[M]+ 179.05769 137.8
[M]- 179.05879 137.8
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