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]+ 334.08406 175.4
[M+Na]+ 356.06600 182.6
[M-H]- 332.06950 182.3
[M+NH4]+ 351.11060 189.3
[M+K]+ 372.03994 174.6
[M+H-H2O]+ 316.07404 173.5
[M+HCOO]- 378.07498 193.2
[M+CH3COO]- 392.09063 202.4
[M+Na-2H]- 354.05145 180.3
[M]+ 333.07623 178.7
[M]- 333.07733 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.