CID 50989007

2-amino-5-(4-methylpiperazin-1-yl)benzoic acid

Structural Information

Molecular Formula
C12H17N3O2
SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)N)C(=O)O
InChI
InChI=1S/C12H17N3O2/c1-14-4-6-15(7-5-14)9-2-3-11(13)10(8-9)12(16)17/h2-3,8H,4-7,13H2,1H3,(H,16,17)
InChIKey
JFANXMJCQYGAIG-UHFFFAOYSA-N
Compound name
2-amino-5-(4-methylpiperazin-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

235.13208 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.13936 154.9
[M+Na]+ 258.12130 160.8
[M-H]- 234.12480 156.9
[M+NH4]+ 253.16590 168.7
[M+K]+ 274.09524 157.3
[M+H-H2O]+ 218.12934 146.5
[M+HCOO]- 280.13028 171.5
[M+CH3COO]- 294.14593 192.0
[M+Na-2H]- 256.10675 156.7
[M]+ 235.13153 149.2
[M]- 235.13263 149.2
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