CID 9588527

109901-84-0

Structural Information

Molecular Formula
C29H30N6OS
SMILES
CC1=CC=CC=C1/C=N/NC(=S)N2C(=N/C(=C/C3=CC=CC=C3)/C2=O)CCNC4=CC=C(C=C4)N(C)C
InChI
InChI=1S/C29H30N6OS/c1-21-9-7-8-12-23(21)20-31-33-29(37)35-27(17-18-30-24-13-15-25(16-14-24)34(2)3)32-26(28(35)36)19-22-10-5-4-6-11-22/h4-16,19-20,30H,17-18H2,1-3H3,(H,33,37)/b26-19+,31-20+
InChIKey
HRTLUAMWWYQTEY-DVIYFVMSSA-N
Compound name
(4E)-4-benzylidene-2-[2-[4-(dimethylamino)anilino]ethyl]-N-[(E)-(2-methylphenyl)methylideneamino]-5-oxoimidazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.22018 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.22746 227.1
[M+Na]+ 533.20940 231.3
[M-H]- 509.21290 239.4
[M+NH4]+ 528.25400 232.8
[M+K]+ 549.18334 223.3
[M+H-H2O]+ 493.21744 214.5
[M+HCOO]- 555.21838 246.5
[M+CH3COO]- 569.23403 255.9
[M+Na-2H]- 531.19485 224.9
[M]+ 510.21963 228.8
[M]- 510.22073 228.8
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.