CID 10012280

3-methyl-5h,6h,7h-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid

Structural Information

Molecular Formula
C7H9N3O2
SMILES
CC1=NN=C2N1C(CC2)C(=O)O
InChI
InChI=1S/C7H9N3O2/c1-4-8-9-6-3-2-5(7(11)12)10(4)6/h5H,2-3H2,1H3,(H,11,12)
InChIKey
PCTUHZHKVNSBPJ-UHFFFAOYSA-N
Compound name
3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

167.06947 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.076746 134.4
[M+Na]+ 190.058688 144.1
[M-H]- 166.062194 134.4
[M+NH4]+ 185.103293 155.0
[M+K]+ 206.032628 142.6
[M+H-H2O]+ 150.066730 127.8
[M+HCOO]- 212.067671 153.8
[M+CH3COO]- 226.083321 175.5
[M+Na-2H]- 188.044136 137.3
[M]+ 167.06892142 134.5
[M]- 167.07001858 134.5
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

patents stripe