CID 135537762

Brn 6030182

Structural Information

Molecular Formula
C31H31N7OS
SMILES
CC1=CC=CC=C1NCCC2=NC(=C(N2C(=S)N/N=C/C3=CC=C(C=C3)N(C)C)O)/C=C/4\C=NC5=CC=CC=C54
InChI
InChI=1S/C31H31N7OS/c1-21-8-4-6-10-26(21)32-17-16-29-35-28(18-23-20-33-27-11-7-5-9-25(23)27)30(39)38(29)31(40)36-34-19-22-12-14-24(15-13-22)37(2)3/h4-15,18-20,32,39H,16-17H2,1-3H3,(H,36,40)/b23-18+,34-19+
InChIKey
UEWBSLOEFPQBMH-SRWUHHLSSA-N
Compound name
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-2-[2-(2-methylanilino)ethyl]imidazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.2311 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.23838 232.6
[M+Na]+ 572.22032 238.2
[M-H]- 548.22382 244.7
[M+NH4]+ 567.26492 238.1
[M+K]+ 588.19426 230.1
[M+H-H2O]+ 532.22836 221.6
[M+HCOO]- 594.22930 250.8
[M+CH3COO]- 608.24495 239.1
[M+Na-2H]- 570.20577 230.6
[M]+ 549.23055 236.5
[M]- 549.23165 236.5
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.