CID 3001650

Nsc698983

Structural Information

Molecular Formula
C23H23BrN6OS
SMILES
C1CCC(CC1)NC(=S)NNC(=O)CN2C3=C(C=C(C=C3)Br)C4=NC5=CC=CC=C5N=C42
InChI
InChI=1S/C23H23BrN6OS/c24-14-10-11-19-16(12-14)21-22(27-18-9-5-4-8-17(18)26-21)30(19)13-20(31)28-29-23(32)25-15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7,13H2,(H,28,31)(H2,25,29,32)
InChIKey
KEEJCPSNKPTIIZ-UHFFFAOYSA-N
Compound name
1-[[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]amino]-3-cyclohexylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.08374 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.09102 195.9
[M+Na]+ 533.07296 204.8
[M-H]- 509.07646 203.2
[M+NH4]+ 528.11756 206.9
[M+K]+ 549.04690 190.8
[M+H-H2O]+ 493.08100 193.2
[M+HCOO]- 555.08194 206.9
[M+CH3COO]- 569.09759 205.0
[M+Na-2H]- 531.05841 202.5
[M]+ 510.08319 214.5
[M]- 510.08429 214.5
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

No patent data available for this compound.