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 153.1
[M+Na]+ 280.03469 161.3
[M-H]- 256.03819 157.2
[M+NH4]+ 275.07929 170.5
[M+K]+ 296.00863 154.9
[M+H-H2O]+ 240.04273 153.4
[M+HCOO]- 302.04367 171.8
[M+CH3COO]- 316.05932 187.4
[M+Na-2H]- 278.02014 159.4
[M]+ 257.04492 156.3
[M]- 257.04602 156.3
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