CID 29703

19623-19-9

Structural Information

Molecular Formula
C11H15N3O2
SMILES
C1=CC=C(C=C1)C(=O)OCCCN=C(N)N
InChI
InChI=1S/C11H15N3O2/c12-11(13)14-7-4-8-16-10(15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H4,12,13,14)
InChIKey
WEHXIAHXTQLMEU-UHFFFAOYSA-N
Compound name
3-(diaminomethylideneamino)propyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

221.11642 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.123696 150.0
[M+Na]+ 244.105638 154.4
[M-H]- 220.109144 153.5
[M+NH4]+ 239.150243 167.1
[M+K]+ 260.079578 153.0
[M+H-H2O]+ 204.113680 142.3
[M+HCOO]- 266.114621 176.1
[M+CH3COO]- 280.130271 196.4
[M+Na-2H]- 242.091086 153.9
[M]+ 221.11587142 148.2
[M]- 221.11696858 148.2
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