CID 10378231

2-(hexylamino)-5-nitrobenzoic acid

Structural Information

Molecular Formula
C13H18N2O4
SMILES
CCCCCCNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C13H18N2O4/c1-2-3-4-5-8-14-12-7-6-10(15(18)19)9-11(12)13(16)17/h6-7,9,14H,2-5,8H2,1H3,(H,16,17)
InChIKey
FPCAJFZDQXKYRW-UHFFFAOYSA-N
Compound name
2-(hexylamino)-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

266.12665 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13393 160.2
[M+Na]+ 289.11587 164.9
[M-H]- 265.11937 162.1
[M+NH4]+ 284.16047 174.8
[M+K]+ 305.08981 158.3
[M+H-H2O]+ 249.12391 157.8
[M+HCOO]- 311.12485 183.6
[M+CH3COO]- 325.14050 193.0
[M+Na-2H]- 287.10132 164.5
[M]+ 266.12610 159.9
[M]- 266.12720 159.9
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