CID 644947

3-(1-methyl-1h-pyrrol-2-yl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C9H9N3O2
SMILES
CN1C=CC=C1C2=NNC(=C2)C(=O)O
InChI
InChI=1S/C9H9N3O2/c1-12-4-2-3-8(12)6-5-7(9(13)14)11-10-6/h2-5H,1H3,(H,10,11)(H,13,14)
InChIKey
ABCWEWNWAYDITM-UHFFFAOYSA-N
Compound name
3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

19
Patents

191.06947 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.07675 138.3
[M+Na]+ 214.05869 148.7
[M-H]- 190.06219 140.1
[M+NH4]+ 209.10329 156.2
[M+K]+ 230.03263 145.4
[M+H-H2O]+ 174.06673 130.9
[M+HCOO]- 236.06767 160.1
[M+CH3COO]- 250.08332 176.6
[M+Na-2H]- 212.04414 141.2
[M]+ 191.06892 138.8
[M]- 191.07002 138.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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