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

5
Patents

257.04547 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.052746 153.1
[M+Na]+ 280.034688 161.3
[M-H]- 256.038194 157.2
[M+NH4]+ 275.079293 170.5
[M+K]+ 296.008628 154.9
[M+H-H2O]+ 240.042730 153.4
[M+HCOO]- 302.043671 171.8
[M+CH3COO]- 316.059321 187.4
[M+Na-2H]- 278.020136 159.4
[M]+ 257.04492142 156.3
[M]- 257.04601858 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