CID 135491435

Chembl3349413

Structural Information

Molecular Formula
C28H31N5OS
SMILES
CCN(CC)C(=S)N=NC1=C(N(C2=CC=CC=C21)CN(CC3=CC=CC=C3)CC4=CC=CC=C4)O
InChI
InChI=1S/C28H31N5OS/c1-3-32(4-2)28(35)30-29-26-24-17-11-12-18-25(24)33(27(26)34)21-31(19-22-13-7-5-8-14-22)20-23-15-9-6-10-16-23/h5-18,34H,3-4,19-21H2,1-2H3
InChIKey
DWWPVSNIFPGQMM-UHFFFAOYSA-N
Compound name
3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

485.22495 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.23223 220.2
[M+Na]+ 508.21417 224.5
[M-H]- 484.21767 232.8
[M+NH4]+ 503.25877 230.0
[M+K]+ 524.18811 219.3
[M+H-H2O]+ 468.22221 208.5
[M+HCOO]- 530.22315 242.5
[M+CH3COO]- 544.23880 253.8
[M+Na-2H]- 506.19962 221.5
[M]+ 485.22440 227.1
[M]- 485.22550 227.1
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.