CID 18001128

4-(4-methylperhydro-1,4-diazepin-1-yl)benzoic acid hydrochloride hydrate

Structural Information

Molecular Formula
C13H18N2O2
SMILES
CN1CCCN(CC1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C13H18N2O2/c1-14-7-2-8-15(10-9-14)12-5-3-11(4-6-12)13(16)17/h3-6H,2,7-10H2,1H3,(H,16,17)
InChIKey
UHGWCXACFHTELK-UHFFFAOYSA-N
Compound name
4-(4-methyl-1,4-diazepan-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

234.13683 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.144106 150.8
[M+Na]+ 257.126048 154.7
[M-H]- 233.129554 153.9
[M+NH4]+ 252.170653 163.9
[M+K]+ 273.099988 156.3
[M+H-H2O]+ 217.134090 142.4
[M+HCOO]- 279.135031 166.2
[M+CH3COO]- 293.150681 190.5
[M+Na-2H]- 255.111496 153.2
[M]+ 234.13628142 143.9
[M]- 234.13737858 143.9
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