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]+ 292.16558 166.1
[M+Na]+ 314.14752 167.1
[M-H]- 290.15102 171.4
[M+NH4]+ 309.19212 178.1
[M+K]+ 330.12146 170.5
[M+H-H2O]+ 274.15556 157.2
[M+HCOO]- 336.15650 185.1
[M+CH3COO]- 350.17215 204.6
[M+Na-2H]- 312.13297 168.3
[M]+ 291.15775 159.3
[M]- 291.15885 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.