CID 4296456

2-methyl-4-nitrophenyl isocyanate

Structural Information

Molecular Formula
C8H6N2O3
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])N=C=O
InChI
InChI=1S/C8H6N2O3/c1-6-4-7(10(12)13)2-3-8(6)9-5-11/h2-4H,1H3
InChIKey
FZCFUPBIPMLIPI-UHFFFAOYSA-N
Compound name
1-isocyanato-2-methyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

203
Patents

178.03784 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.045116 132.4
[M+Na]+ 201.027058 141.0
[M-H]- 177.030564 138.2
[M+NH4]+ 196.071663 152.3
[M+K]+ 217.000998 135.8
[M+H-H2O]+ 161.035100 131.0
[M+HCOO]- 223.036041 161.6
[M+CH3COO]- 237.051691 178.7
[M+Na-2H]- 199.012506 141.4
[M]+ 178.03729142 132.6
[M]- 178.03838858 132.6
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