CID 6914624

N-[(4-hydroxy-8-iodoisoquinolin-3-yl)carbonyl]glycine

Structural Information

Molecular Formula
C12H9IN2O4
SMILES
C1=CC2=C(C(=NC=C2C(=C1)I)C(=O)NCC(=O)O)O
InChI
InChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)
InChIKey
FUMNLXHPILGSLC-UHFFFAOYSA-N
Compound name
2-[(4-hydroxy-8-iodoisoquinoline-3-carbonyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

371.9607 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.96798 166.7
[M+Na]+ 394.94992 167.3
[M-H]- 370.95342 160.7
[M+NH4]+ 389.99452 176.5
[M+K]+ 410.92386 170.0
[M+H-H2O]+ 354.95796 156.0
[M+HCOO]- 416.95890 180.6
[M+CH3COO]- 430.97455 202.6
[M+Na-2H]- 392.93537 159.1
[M]+ 371.96015 164.0
[M]- 371.96125 164.0
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