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

12
Patents

266.12665 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.133926 160.2
[M+Na]+ 289.115868 164.9
[M-H]- 265.119374 162.1
[M+NH4]+ 284.160473 174.8
[M+K]+ 305.089808 158.3
[M+H-H2O]+ 249.123910 157.8
[M+HCOO]- 311.124851 183.6
[M+CH3COO]- 325.140501 193.0
[M+Na-2H]- 287.101316 164.5
[M]+ 266.12610142 159.9
[M]- 266.12719858 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