CID 11161844

Bx-517

Structural Information

Molecular Formula
C15H14N4O2
SMILES
C/C(=C/1\C2=C(C=CC(=C2)NC(=O)N)NC1=O)/C3=CC=CN3
InChI
InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-7,17H,1H3,(H,19,20)(H3,16,18,21)/b13-8-
InChIKey
DFURSNCTQGJRRX-JYRVWZFOSA-N
Compound name
[(3Z)-2-oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]-1H-indol-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

31
Patents

282.11166 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.11894 164.5
[M+Na]+ 305.10088 170.9
[M-H]- 281.10438 167.4
[M+NH4]+ 300.14548 179.9
[M+K]+ 321.07482 165.3
[M+H-H2O]+ 265.10892 157.1
[M+HCOO]- 327.10986 183.4
[M+CH3COO]- 341.12551 199.1
[M+Na-2H]- 303.08633 163.9
[M]+ 282.11111 158.7
[M]- 282.11221 158.7
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