CID 9571947

Nsc676177

Structural Information

Molecular Formula
C14H18N4O2
SMILES
CN(C1=NCCCCN1)/N=C/C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H18N4O2/c1-18(14-15-8-2-3-9-16-14)17-10-11-4-6-12(7-5-11)13(19)20/h4-7,10H,2-3,8-9H2,1H3,(H,15,16)(H,19,20)/b17-10+
InChIKey
KSUUNJAXDKJPSX-LICLKQGHSA-N
Compound name
4-[(E)-[methyl(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)hydrazinylidene]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.14297 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.15025 162.2
[M+Na]+ 297.13219 164.8
[M-H]- 273.13569 166.8
[M+NH4]+ 292.17679 173.7
[M+K]+ 313.10613 167.4
[M+H-H2O]+ 257.14023 152.3
[M+HCOO]- 319.14117 181.4
[M+CH3COO]- 333.15682 202.6
[M+Na-2H]- 295.11764 166.0
[M]+ 274.14242 155.7
[M]- 274.14352 155.7
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.