CID 139026664

2361635-24-5

Structural Information

Molecular Formula

C₈H₁₁N₃O₂

SMILES

CC1=NN=C2N1CCC2(C)C(=O)O

InChI

InChI=1S/C8H11N3O2/c1-5-9-10-6-8(2,7(12)13)3-4-11(5)6/h3-4H2,1-2H3,(H,12,13)

InChIKey

IQWLWCBHLFEZTN-UHFFFAOYSA-N

Compound name

3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 181.08513 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	182.092406	137.6
[M+Na]+	204.074348	147.9
[M-H]-	180.077854	137.8
[M+NH4]+	199.118953	159.7
[M+K]+	220.048288	146.2
[M+H-H2O]+	164.082390	131.6
[M+HCOO]-	226.083331	156.7
[M+CH3COO]-	240.098981	178.1
[M+Na-2H]-	202.059796	141.3
[M]+	181.08458142	138.4
[M]-	181.08567858	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.