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]+ 140.081826 128.2
[M+Na]+ 162.063768 135.4
[M-H]- 138.067274 127.3
[M+NH4]+ 157.108373 147.4
[M+K]+ 178.037708 133.5
[M+H-H2O]+ 122.071810 121.1
[M+HCOO]- 184.072751 150.2
[M+CH3COO]- 198.088401 171.2
[M+Na-2H]- 160.049216 133.2
[M]+ 139.07400142 125.1
[M]- 139.07509858 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