CID 3372377

2,3-dimethyl-6-nitrophenyl isocyanate

Structural Information

Molecular Formula
C9H8N2O3
SMILES
CC1=C(C(=C(C=C1)[N+](=O)[O-])N=C=O)C
InChI
InChI=1S/C9H8N2O3/c1-6-3-4-8(11(13)14)9(7(6)2)10-5-12/h3-4H,1-2H3
InChIKey
GCYYCDNYQBZIKN-UHFFFAOYSA-N
Compound name
3-isocyanato-1,2-dimethyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

192.0535 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.060776 136.6
[M+Na]+ 215.042718 145.7
[M-H]- 191.046224 142.6
[M+NH4]+ 210.087323 156.3
[M+K]+ 231.016658 140.3
[M+H-H2O]+ 175.050760 135.2
[M+HCOO]- 237.051701 165.4
[M+CH3COO]- 251.067351 182.9
[M+Na-2H]- 213.028166 144.5
[M]+ 192.05295142 137.6
[M]- 192.05404858 137.6
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