CID 15954824

Schembl6815858

Structural Information

Molecular Formula
C19H23ClN4O3S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)N(CCO)CCO)Cl
InChI
InChI=1S/C19H23ClN4O3S/c1-13(27)21-14-2-4-15(5-3-14)22-19(28)23-16-6-7-18(17(20)12-16)24(8-10-25)9-11-26/h2-7,12,25-26H,8-11H2,1H3,(H,21,27)(H2,22,23,28)
InChIKey
SGMSPELNVSUXJI-UHFFFAOYSA-N
Compound name
N-[4-[[4-[bis(2-hydroxyethyl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

422.11795 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.12523 196.9
[M+Na]+ 445.10717 200.0
[M-H]- 421.11067 201.6
[M+NH4]+ 440.15177 206.2
[M+K]+ 461.08111 194.1
[M+H-H2O]+ 405.11521 188.9
[M+HCOO]- 467.11615 210.2
[M+CH3COO]- 481.13180 231.3
[M+Na-2H]- 443.09262 196.3
[M]+ 422.11740 199.5
[M]- 422.11850 199.5
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

patents stripe