CID 730540

4-tert-butylphenyl 2-chloro-4-nitrobenzoate

Structural Information

Molecular Formula
C17H16ClNO4
SMILES
CC(C)(C)C1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C17H16ClNO4/c1-17(2,3)11-4-7-13(8-5-11)23-16(20)14-9-6-12(19(21)22)10-15(14)18/h4-10H,1-3H3
InChIKey
AIHKFJPEEDMKEA-UHFFFAOYSA-N
Compound name
(4-tert-butylphenyl) 2-chloro-4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.07678 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.084056 175.4
[M+Na]+ 356.065998 182.6
[M-H]- 332.069504 182.3
[M+NH4]+ 351.110603 189.3
[M+K]+ 372.039938 174.6
[M+H-H2O]+ 316.074040 173.5
[M+HCOO]- 378.074981 193.2
[M+CH3COO]- 392.090631 202.4
[M+Na-2H]- 354.051446 180.3
[M]+ 333.07623142 178.7
[M]- 333.07732858 178.7
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

No patent data available for this compound.