CID 152657

Histidinal

Structural Information

Molecular Formula
C6H9N3O
SMILES
C1=C(NC=N1)C[C@@H](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)/t5-/m0/s1
InChIKey
VYOIELONWKIZJS-YFKPBYRVSA-N
Compound name
(2S)-2-amino-3-(1H-imidazol-5-yl)propanal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

172
References

8227
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.