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

7
Patents

164.05858 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.06586 132.1
[M+Na]+ 187.04780 143.0
[M-H]- 163.05130 132.8
[M+NH4]+ 182.09240 153.8
[M+K]+ 203.02174 140.0
[M+H-H2O]+ 147.05584 126.6
[M+HCOO]- 209.05678 153.9
[M+CH3COO]- 223.07243 172.5
[M+Na-2H]- 185.03325 136.2
[M]+ 164.05803 133.1
[M]- 164.05913 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