CID 3001012

Nsc641626

Structural Information

Molecular Formula
C21H24ClNO2S
SMILES
CC(C)C(C(C)C)OC(=O)C1=C(C=CC(=C1)NC(=S)C2=CC=CC=C2)Cl
InChI
InChI=1S/C21H24ClNO2S/c1-13(2)19(14(3)4)25-21(24)17-12-16(10-11-18(17)22)23-20(26)15-8-6-5-7-9-15/h5-14,19H,1-4H3,(H,23,26)
InChIKey
RUBPYYAMNKUQEN-UHFFFAOYSA-N
Compound name
2,4-dimethylpentan-3-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.12164 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.12892 190.7
[M+Na]+ 412.11086 195.0
[M-H]- 388.11436 196.8
[M+NH4]+ 407.15546 203.0
[M+K]+ 428.08480 189.6
[M+H-H2O]+ 372.11890 183.7
[M+HCOO]- 434.11984 199.9
[M+CH3COO]- 448.13549 222.7
[M+Na-2H]- 410.09631 186.0
[M]+ 389.12109 195.3
[M]- 389.12219 195.3
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.