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

26
Patents

167.06947 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.07675 134.4
[M+Na]+ 190.05869 144.1
[M-H]- 166.06219 134.4
[M+NH4]+ 185.10329 155.0
[M+K]+ 206.03263 142.6
[M+H-H2O]+ 150.06673 127.8
[M+HCOO]- 212.06767 153.8
[M+CH3COO]- 226.08332 175.5
[M+Na-2H]- 188.04414 137.3
[M]+ 167.06892 134.5
[M]- 167.07002 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