CID 89095

21898-59-9

Structural Information

Molecular Formula
C7H9NO2
SMILES
CN1C=CC=C1CC(=O)O
InChI
InChI=1S/C7H9NO2/c1-8-4-2-3-6(8)5-7(9)10/h2-4H,5H2,1H3,(H,9,10)
InChIKey
SYYOUHJJSOLSJD-UHFFFAOYSA-N
Compound name
2-(1-methylpyrrol-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

210
Patents

139.06332 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.07060 126.9
[M+Na]+ 162.05254 135.6
[M-H]- 138.05604 128.3
[M+NH4]+ 157.09714 148.5
[M+K]+ 178.02648 134.3
[M+H-H2O]+ 122.06058 121.4
[M+HCOO]- 184.06152 149.7
[M+CH3COO]- 198.07717 170.4
[M+Na-2H]- 160.03799 131.4
[M]+ 139.06277 127.3
[M]- 139.06387 127.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe