CID 4546964

21579-70-4

Structural Information

Molecular Formula
C15H21N3O3
SMILES
COC(=O)C1=CC=CC=C1NC(=O)NN2CCCCCC2
InChI
InChI=1S/C15H21N3O3/c1-21-14(19)12-8-4-5-9-13(12)16-15(20)17-18-10-6-2-3-7-11-18/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H2,16,17,20)
InChIKey
QRAMFCCCCGVFGO-UHFFFAOYSA-N
Compound name
methyl 2-(azepan-1-ylcarbamoylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.1583 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.165576 166.1
[M+Na]+ 314.147518 167.1
[M-H]- 290.151024 171.4
[M+NH4]+ 309.192123 178.1
[M+K]+ 330.121458 170.5
[M+H-H2O]+ 274.155560 157.2
[M+HCOO]- 336.156501 185.1
[M+CH3COO]- 350.172151 204.6
[M+Na-2H]- 312.132966 168.3
[M]+ 291.15775142 159.3
[M]- 291.15884858 159.3
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

No patent data available for this compound.