CID 3571359

2-methyl-6-nitrophenyl isocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

178.03784 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.04512 133.6
[M+Na]+ 201.02706 147.0
[M+NH4]+ 196.07166 141.5
[M+K]+ 217.00100 143.4
[M-H]- 177.03056 137.3
[M+Na-2H]- 199.01251 140.5
[M]+ 178.03729 136.3
[M]- 178.03839 136.3
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