CID 121221

4-isocyano-1-methyl-2-nitrobenzene

Structural Information

Molecular Formula
C8H6N2O2
SMILES
CC1=C(C=C(C=C1)[N+]#[C-])[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O2/c1-6-3-4-7(9-2)5-8(6)10(11)12/h3-5H,1H3
InChIKey
SYOOTANVMYGYGF-UHFFFAOYSA-N
Compound name
4-isocyano-1-methyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

162.04292 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.05020 144.2
[M+Na]+ 185.03214 153.7
[M-H]- 161.03564 146.4
[M+NH4]+ 180.07674 160.8
[M+K]+ 201.00608 142.8
[M+H-H2O]+ 145.04018 140.9
[M+HCOO]- 207.04112 164.5
[M+CH3COO]- 221.05677 179.3
[M+Na-2H]- 183.01759 151.0
[M]+ 162.04237 135.0
[M]- 162.04347 135.0
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