CID 17754111

Tetrazolyl histidine

Structural Information

Molecular Formula
C7H9N7O
SMILES
C1=C(N=CN1C2=NNN=N2)C[C@@H](C=O)N
InChI
InChI=1S/C7H9N7O/c8-5(3-15)1-6-2-14(4-9-6)7-10-12-13-11-7/h2-5H,1,8H2,(H,10,11,12,13)/t5-/m0/s1
InChIKey
OOFNCFXOGMDAEN-YFKPBYRVSA-N
Compound name
(2S)-2-amino-3-[1-(2H-tetrazol-5-yl)imidazol-4-yl]propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.08685 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.09413 141.8
[M+Na]+ 230.07607 151.6
[M-H]- 206.07957 140.5
[M+NH4]+ 225.12067 154.6
[M+K]+ 246.05001 148.3
[M+H-H2O]+ 190.08411 131.4
[M+HCOO]- 252.08505 161.7
[M+CH3COO]- 266.10070 153.1
[M+Na-2H]- 228.06152 146.1
[M]+ 207.08630 141.4
[M]- 207.08740 141.4
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

No patent data available for this compound.