CID 4075163

4,5-dimethyl-2-nitrophenyl isocyanate

Structural Information

Molecular Formula
C9H8N2O3
SMILES
CC1=CC(=C(C=C1C)[N+](=O)[O-])N=C=O
InChI
InChI=1S/C9H8N2O3/c1-6-3-8(10-5-12)9(11(13)14)4-7(6)2/h3-4H,1-2H3
InChIKey
JWDCMBHOPBMPPZ-UHFFFAOYSA-N
Compound name
1-isocyanato-4,5-dimethyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

192.0535 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.06078 136.6
[M+Na]+ 215.04272 145.7
[M-H]- 191.04622 142.6
[M+NH4]+ 210.08732 156.3
[M+K]+ 231.01666 140.3
[M+H-H2O]+ 175.05076 135.2
[M+HCOO]- 237.05170 165.4
[M+CH3COO]- 251.06735 182.9
[M+Na-2H]- 213.02817 144.5
[M]+ 192.05295 137.6
[M]- 192.05405 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