CID 1708

4-(n-acetylamino)-3-[n-(2-ethylbutanoylamino)]benzoic acid

Structural Information

Molecular Formula
C15H20N2O4
SMILES
CCC(CC)C(=O)NC1=C(C=CC(=C1)C(=O)O)NC(=O)C
InChI
InChI=1S/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)
InChIKey
USKXJFHTBQWXCS-UHFFFAOYSA-N
Compound name
4-acetamido-3-(2-ethylbutanoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

292.1423 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.149576 169.1
[M+Na]+ 315.131518 173.2
[M-H]- 291.135024 171.1
[M+NH4]+ 310.176123 183.0
[M+K]+ 331.105458 171.7
[M+H-H2O]+ 275.139560 161.9
[M+HCOO]- 337.140501 189.6
[M+CH3COO]- 351.156151 207.5
[M+Na-2H]- 313.116966 167.9
[M]+ 292.14175142 169.4
[M]- 292.14284858 169.4
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