CID 29707

19623-21-3

Structural Information

Molecular Formula
C11H16N4O2
SMILES
C1=CC(=CC=C1C(=O)OCCCN=C(N)N)N
InChI
InChI=1S/C11H16N4O2/c12-9-4-2-8(3-5-9)10(16)17-7-1-6-15-11(13)14/h2-5H,1,6-7,12H2,(H4,13,14,15)
InChIKey
ZQWRAKPELNSTNT-UHFFFAOYSA-N
Compound name
3-(diaminomethylideneamino)propyl 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.12732 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.13460 153.3
[M+Na]+ 259.11654 157.8
[M-H]- 235.12004 156.6
[M+NH4]+ 254.16114 169.4
[M+K]+ 275.09048 156.2
[M+H-H2O]+ 219.12458 145.2
[M+HCOO]- 281.12552 179.6
[M+CH3COO]- 295.14117 202.5
[M+Na-2H]- 257.10199 155.7
[M]+ 236.12677 150.0
[M]- 236.12787 150.0
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.