CID 3005414

Nsc698457

Structural Information

Molecular Formula
C20H25N7O2S2
SMILES
CCNC(=S)NNC(=O)C1=CC=CC=C1NC2=CC=CC=C2C(=O)NNC(=S)NCC
InChI
InChI=1S/C20H25N7O2S2/c1-3-21-19(30)26-24-17(28)13-9-5-7-11-15(13)23-16-12-8-6-10-14(16)18(29)25-27-20(31)22-4-2/h5-12,23H,3-4H2,1-2H3,(H,24,28)(H,25,29)(H2,21,26,30)(H2,22,27,31)
InChIKey
GKJIXJBUVXETAO-UHFFFAOYSA-N
Compound name
1-ethyl-3-[[2-[2-[(ethylcarbamothioylamino)carbamoyl]anilino]benzoyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.15112 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.15840 201.4
[M+Na]+ 482.14034 200.7
[M-H]- 458.14384 205.3
[M+NH4]+ 477.18494 207.5
[M+K]+ 498.11428 194.2
[M+H-H2O]+ 442.14838 190.6
[M+HCOO]- 504.14932 215.6
[M+CH3COO]- 518.16497 245.5
[M+Na-2H]- 480.12579 203.2
[M]+ 459.15057 197.9
[M]- 459.15167 197.9
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.