CID 4428210

117162-85-3

Structural Information

Molecular Formula
C8H6N2O4
SMILES
COC1=CC(=C(C=C1)N=C=O)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O4/c1-14-6-2-3-7(9-5-11)8(4-6)10(12)13/h2-4H,1H3
InChIKey
FSQHKLWMIIFYNP-UHFFFAOYSA-N
Compound name
1-isocyanato-4-methoxy-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

194.03276 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.04004 135.4
[M+Na]+ 217.02198 143.9
[M-H]- 193.02548 141.2
[M+NH4]+ 212.06658 154.6
[M+K]+ 232.99592 139.1
[M+H-H2O]+ 177.03002 133.7
[M+HCOO]- 239.03096 164.8
[M+CH3COO]- 253.04661 180.8
[M+Na-2H]- 215.00743 144.6
[M]+ 194.03221 137.0
[M]- 194.03331 137.0
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