CID 6481337

2-methyl-3-[4-[4-[(z)-2-methylsulfanyl-2-(4-nitroanilino)vinyl]phenoxy]phenyl]-1-(4-nitrophenyl)isothiourea

Structural Information

Molecular Formula
C29H25N5O5S2
SMILES
CS/C(=C\C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=NC3=CC=C(C=C3)[N+](=O)[O-])SC)/NC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C29H25N5O5S2/c1-40-28(30-21-5-11-24(12-6-21)33(35)36)19-20-3-15-26(16-4-20)39-27-17-9-23(10-18-27)32-29(41-2)31-22-7-13-25(14-8-22)34(37)38/h3-19,30H,1-2H3,(H,31,32)/b28-19-
InChIKey
HFTSMAKRFCYXDY-USHMODERSA-N
Compound name
methyl N-[4-[4-[(Z)-2-methylsulfanyl-2-(4-nitroanilino)ethenyl]phenoxy]phenyl]-N'-(4-nitrophenyl)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.1297 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.13698 230.8
[M+Na]+ 610.11892 227.2
[M-H]- 586.12242 240.3
[M+NH4]+ 605.16352 229.8
[M+K]+ 626.09286 211.7
[M+H-H2O]+ 570.12696 225.4
[M+HCOO]- 632.12790 244.4
[M+CH3COO]- 646.14355 247.7
[M+Na-2H]- 608.10437 236.2
[M]+ 587.12915 226.2
[M]- 587.13025 226.2
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.