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 132.4
[M+Na]+ 201.02706 141.0
[M-H]- 177.03056 138.2
[M+NH4]+ 196.07166 152.3
[M+K]+ 217.00100 135.8
[M+H-H2O]+ 161.03510 131.0
[M+HCOO]- 223.03604 161.6
[M+CH3COO]- 237.05169 178.7
[M+Na-2H]- 199.01251 141.4
[M]+ 178.03729 132.6
[M]- 178.03839 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