CID 73137

4-methyl-3-nitrophenyl isocyanate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

212
Patents

178.03784 Da
Monoisotopic Mass

3.2
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

literature stripe

Patent stripe

patents stripe