CID 49757533

63603-09-8

Structural Information

Molecular Formula
C9H8ClNO5
SMILES
COC1=CC(=CC(=C1Cl)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C9H8ClNO5/c1-15-7-4-5(9(12)16-2)3-6(8(7)10)11(13)14/h3-4H,1-2H3
InChIKey
QNYHMMOXMRPWTK-UHFFFAOYSA-N
Compound name
methyl 4-chloro-3-methoxy-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

376
Patents

245.0091 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.01638 146.4
[M+Na]+ 267.99832 155.6
[M-H]- 244.00182 150.7
[M+NH4]+ 263.04292 164.2
[M+K]+ 283.97226 149.8
[M+H-H2O]+ 228.00636 146.4
[M+HCOO]- 290.00730 167.4
[M+CH3COO]- 304.02295 185.1
[M+Na-2H]- 265.98377 152.0
[M]+ 245.00855 151.2
[M]- 245.00965 151.2
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