CID 505845

Schembl4586346

Structural Information

Molecular Formula
C18H12ClN3O4
SMILES
CN(CC(=O)O)C1=CC2=C(C=C1)C(=O)N3C4=C(C=C(C=C4)Cl)C(=O)C3=N2
InChI
InChI=1S/C18H12ClN3O4/c1-21(8-15(23)24)10-3-4-11-13(7-10)20-17-16(25)12-6-9(19)2-5-14(12)22(17)18(11)26/h2-7H,8H2,1H3,(H,23,24)
InChIKey
RENUJJCCRLJECC-UHFFFAOYSA-N
Compound name
2-[(8-chloro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

369.05164 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.05892 180.8
[M+Na]+ 392.04086 192.7
[M-H]- 368.04436 185.7
[M+NH4]+ 387.08546 196.1
[M+K]+ 408.01480 187.2
[M+H-H2O]+ 352.04890 173.4
[M+HCOO]- 414.04984 195.2
[M+CH3COO]- 428.06549 192.1
[M+Na-2H]- 390.02631 184.5
[M]+ 369.05109 188.2
[M]- 369.05219 188.2
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