CID 507329

Schembl9196939

Structural Information

Molecular Formula
C15H20ClNO4
SMILES
CCCCOC(=O)NC1=CC(=C(C=C1)Cl)C(=O)OC(C)C
InChI
InChI=1S/C15H20ClNO4/c1-4-5-8-20-15(19)17-11-6-7-13(16)12(9-11)14(18)21-10(2)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,19)
InChIKey
CKPVYAKZEQOQNK-UHFFFAOYSA-N
Compound name
propan-2-yl 5-(butoxycarbonylamino)-2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

313.1081 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.11538 171.1
[M+Na]+ 336.09732 177.5
[M-H]- 312.10082 174.6
[M+NH4]+ 331.14192 186.6
[M+K]+ 352.07126 174.8
[M+H-H2O]+ 296.10536 165.2
[M+HCOO]- 358.10630 188.7
[M+CH3COO]- 372.12195 207.4
[M+Na-2H]- 334.08277 171.1
[M]+ 313.10755 177.7
[M]- 313.10865 177.7
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

patents stripe