CID 51000043

1007386-48-2

Structural Information

Molecular Formula
C8H8N2O2
SMILES
CN1C=CC2=C1C=C(N2)C(=O)O
InChI
InChI=1S/C8H8N2O2/c1-10-3-2-5-7(10)4-6(9-5)8(11)12/h2-4,9H,1H3,(H,11,12)
InChIKey
MKNMFJGDGQHMER-UHFFFAOYSA-N
Compound name
1-methyl-4H-pyrrolo[3,2-b]pyrrole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

164.05858 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.065856 132.1
[M+Na]+ 187.047798 143.0
[M-H]- 163.051304 132.8
[M+NH4]+ 182.092403 153.8
[M+K]+ 203.021738 140.0
[M+H-H2O]+ 147.055840 126.6
[M+HCOO]- 209.056781 153.9
[M+CH3COO]- 223.072431 172.5
[M+Na-2H]- 185.033246 136.2
[M]+ 164.05803142 133.1
[M]- 164.05912858 133.1
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