CID 775

Bay-o-6997

Structural Information

Molecular Formula
C6H9N3O
SMILES
C1=C(NC=N1)CC(C=O)N
InChI
InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)
InChIKey
VYOIELONWKIZJS-UHFFFAOYSA-N
Compound name
2-amino-3-(1H-imidazol-5-yl)propanal
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

172
References

8163
Patents

139.07455 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.08183 128.2
[M+Na]+ 162.06377 135.4
[M-H]- 138.06727 127.3
[M+NH4]+ 157.10837 147.4
[M+K]+ 178.03771 133.5
[M+H-H2O]+ 122.07181 121.1
[M+HCOO]- 184.07275 150.2
[M+CH3COO]- 198.08840 171.2
[M+Na-2H]- 160.04922 133.2
[M]+ 139.07400 125.1
[M]- 139.07510 125.1
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