CID 393712

Nsc696225

Structural Information

Molecular Formula
C9H16N4O2
SMILES
C#CCNC(CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C9H16N4O2/c1-2-5-12-7(8(14)15)4-3-6-13-9(10)11/h1,7,12H,3-6H2,(H,14,15)(H4,10,11,13)
InChIKey
DMLDMQLYKXWRIU-UHFFFAOYSA-N
Compound name
5-(diaminomethylideneamino)-2-(prop-2-ynylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.12732 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.13460 153.1
[M+Na]+ 235.11654 157.5
[M-H]- 211.12004 150.9
[M+NH4]+ 230.16114 167.3
[M+K]+ 251.09048 157.0
[M+H-H2O]+ 195.12458 140.1
[M+HCOO]- 257.12552 170.4
[M+CH3COO]- 271.14117 204.2
[M+Na-2H]- 233.10199 152.5
[M]+ 212.12677 143.6
[M]- 212.12787 143.6
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.