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

15
Patents

201.01927 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.02655 137.7
[M+Na]+ 224.00849 147.6
[M-H]- 200.01199 142.1
[M+NH4]+ 219.05309 157.6
[M+K]+ 239.98243 141.0
[M+H-H2O]+ 184.01653 138.1
[M+HCOO]- 246.01747 159.4
[M+CH3COO]- 260.03312 178.9
[M+Na-2H]- 221.99394 144.6
[M]+ 201.01872 140.8
[M]- 201.01982 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