CID 466508

135812-31-6

Structural Information

Molecular Formula
C14H18ClNO4
SMILES
CC(C)OC(=O)C1=C(C=CC(=C1)NC(=O)OC(C)C)Cl
InChI
InChI=1S/C14H18ClNO4/c1-8(2)19-13(17)11-7-10(5-6-12(11)15)16-14(18)20-9(3)4/h5-9H,1-4H3,(H,16,18)
InChIKey
INORZYDFTQPNEU-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-(propan-2-yloxycarbonylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

299.09244 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.099716 165.8
[M+Na]+ 322.081658 172.5
[M-H]- 298.085164 169.6
[M+NH4]+ 317.126263 181.9
[M+K]+ 338.055598 170.5
[M+H-H2O]+ 282.089700 160.3
[M+HCOO]- 344.090641 182.8
[M+CH3COO]- 358.106291 205.4
[M+Na-2H]- 320.067106 165.2
[M]+ 299.09189142 171.5
[M]- 299.09298858 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe