CID 57590497

2-(7-bromo-4-methoxy-1h-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid

Structural Information

Molecular Formula
C10H7BrN2O4
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)O)Br
InChI
InChI=1S/C10H7BrN2O4/c1-17-5-3-13-9(11)7-6(5)4(2-12-7)8(14)10(15)16/h2-3,12H,1H3,(H,15,16)
InChIKey
ZLOZWSOAGQHATP-UHFFFAOYSA-N
Compound name
2-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

297.95892 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.96620 152.8
[M+Na]+ 320.94814 166.1
[M-H]- 296.95164 156.1
[M+NH4]+ 315.99274 170.8
[M+K]+ 336.92208 154.8
[M+H-H2O]+ 280.95618 152.5
[M+HCOO]- 342.95712 170.4
[M+CH3COO]- 356.97277 193.5
[M+Na-2H]- 318.93359 157.9
[M]+ 297.95837 174.0
[M]- 297.95947 174.0
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