CID 29705

19623-20-2

Structural Information

Molecular Formula
C11H14N4O4
SMILES
C1=CC(=CC=C1C(=O)OCCCN=C(N)N)[N+](=O)[O-]
InChI
InChI=1S/C11H14N4O4/c12-11(13)14-6-1-7-19-10(16)8-2-4-9(5-3-8)15(17)18/h2-5H,1,6-7H2,(H4,12,13,14)
InChIKey
IJGPXTLNNYTRTN-UHFFFAOYSA-N
Compound name
3-(diaminomethylideneamino)propyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.1015 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.10878 155.9
[M+Na]+ 289.09072 159.7
[M-H]- 265.09422 159.5
[M+NH4]+ 284.13532 170.3
[M+K]+ 305.06466 154.6
[M+H-H2O]+ 249.09876 152.4
[M+HCOO]- 311.09970 182.9
[M+CH3COO]- 325.11535 198.2
[M+Na-2H]- 287.07617 160.6
[M]+ 266.10095 153.1
[M]- 266.10205 153.1
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.