CID 439918

6133-30-8

Structural Information

Molecular Formula
C5H9N3O4
SMILES
C([C@@H](C(=O)O)N=C(N)N)C(=O)O
InChI
InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1
InChIKey
VVHOUVWJCQOYGG-REOHCLBHSA-N
Compound name
(2S)-2-(diaminomethylideneamino)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

116
References

715
Patents

175.05931 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.06659 135.8
[M+Na]+ 198.04853 140.1
[M-H]- 174.05203 133.8
[M+NH4]+ 193.09313 153.0
[M+K]+ 214.02247 140.8
[M+H-H2O]+ 158.05657 129.7
[M+HCOO]- 220.05751 157.6
[M+CH3COO]- 234.07316 184.3
[M+Na-2H]- 196.03398 136.2
[M]+ 175.05876 131.1
[M]- 175.05986 131.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe