CID 12099948

62492-45-9

Structural Information

Molecular Formula
C8H8ClNO3
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])Cl)OC
InChI
InChI=1S/C8H8ClNO3/c1-5-3-8(13-2)6(9)4-7(5)10(11)12/h3-4H,1-2H3
InChIKey
ACCXFQTUPLPTRW-UHFFFAOYSA-N
Compound name
1-chloro-2-methoxy-4-methyl-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

201.01927 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.026546 137.7
[M+Na]+ 224.008488 147.6
[M-H]- 200.011994 142.1
[M+NH4]+ 219.053093 157.6
[M+K]+ 239.982428 141.0
[M+H-H2O]+ 184.016530 138.1
[M+HCOO]- 246.017471 159.4
[M+CH3COO]- 260.033121 178.9
[M+Na-2H]- 221.993936 144.6
[M]+ 201.01872142 140.8
[M]- 201.01981858 140.8
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