CID 5468337

Nsc669346

Structural Information

Molecular Formula
C13H16N4O2
SMILES
C1CCN=C(NC1)N/N=C/C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C13H16N4O2/c18-12(19)11-6-2-1-5-10(11)9-16-17-13-14-7-3-4-8-15-13/h1-2,5-6,9H,3-4,7-8H2,(H,18,19)(H2,14,15,17)/b16-9+
InChIKey
CBDYRMUKGOFIEN-CXUHLZMHSA-N
Compound name
2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.12732 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.13460 158.8
[M+Na]+ 283.11654 161.7
[M-H]- 259.12004 162.1
[M+NH4]+ 278.16114 170.2
[M+K]+ 299.09048 163.2
[M+H-H2O]+ 243.12458 149.1
[M+HCOO]- 305.12552 177.8
[M+CH3COO]- 319.14117 196.7
[M+Na-2H]- 281.10199 163.7
[M]+ 260.12677 150.8
[M]- 260.12787 150.8
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

No patent data available for this compound.