CID 393032

Nsc694276

Structural Information

Molecular Formula
C19H17N3O6
SMILES
COC1=CC=CC(=C1)CCN2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C(=O)O)N
InChI
InChI=1S/C19H17N3O6/c1-28-13-4-2-3-11(9-13)7-8-21-17(20)16(19(24)25)14-6-5-12(22(26)27)10-15(14)18(21)23/h2-6,9-10H,7-8,20H2,1H3,(H,24,25)
InChIKey
IQGLIWMOIDKRRF-UHFFFAOYSA-N
Compound name
3-amino-2-[2-(3-methoxyphenyl)ethyl]-7-nitro-1-oxoisoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.11172 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.11900 186.0
[M+Na]+ 406.10094 192.7
[M-H]- 382.10444 191.2
[M+NH4]+ 401.14554 194.9
[M+K]+ 422.07488 184.6
[M+H-H2O]+ 366.10898 180.8
[M+HCOO]- 428.10992 206.5
[M+CH3COO]- 442.12557 215.7
[M+Na-2H]- 404.08639 190.5
[M]+ 383.11117 186.9
[M]- 383.11227 186.9
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

No patent data available for this compound.