CID 115549713

Tert-butyl 3-chloro-2-nitrobenzoate

Structural Information

Molecular Formula
C11H12ClNO4
SMILES
CC(C)(C)OC(=O)C1=C(C(=CC=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C11H12ClNO4/c1-11(2,3)17-10(14)7-5-4-6-8(12)9(7)13(15)16/h4-6H,1-3H3
InChIKey
CRBOVTCEZQREJR-UHFFFAOYSA-N
Compound name
tert-butyl 3-chloro-2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

257.04547 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.05275 151.6
[M+Na]+ 280.03469 164.8
[M+NH4]+ 275.07929 158.9
[M+K]+ 296.00863 162.3
[M-H]- 256.03819 153.4
[M+Na-2H]- 278.02014 157.0
[M]+ 257.04492 154.2
[M]- 257.04602 154.2
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