CID 6481336

Schembl6441357

Structural Information

Molecular Formula
C21H18N6O5S2
SMILES
COC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=S)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H18N6O5S2/c1-32-19-11-6-15(24-20(33)22-13-2-7-16(8-3-13)26(28)29)12-18(19)25-21(34)23-14-4-9-17(10-5-14)27(30)31/h2-12H,1H3,(H2,22,24,33)(H2,23,25,34)
InChIKey
CMRYPTAGZFULDZ-UHFFFAOYSA-N
Compound name
1-[2-methoxy-5-[(4-nitrophenyl)carbamothioylamino]phenyl]-3-(4-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

498.078 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.08528 200.7
[M+Na]+ 521.06722 198.5
[M-H]- 497.07072 207.1
[M+NH4]+ 516.11182 202.9
[M+K]+ 537.04116 183.4
[M+H-H2O]+ 481.07526 197.4
[M+HCOO]- 543.07620 215.2
[M+CH3COO]- 557.09185 231.7
[M+Na-2H]- 519.05267 208.0
[M]+ 498.07745 194.0
[M]- 498.07855 194.0
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.