CID 366749

Nsc635522

Structural Information

Molecular Formula
C18H12ClN3O2S
SMILES
CC1=CC2=C(C=C1)N=C(S2)NC(=O)C(=O)C(C#N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H12ClN3O2S/c1-10-2-7-14-15(8-10)25-18(21-14)22-17(24)16(23)13(9-20)11-3-5-12(19)6-4-11/h2-8,13H,1H3,(H,21,22,24)
InChIKey
DLOMRGWAUIWNTE-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-3-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.03387 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.04115 195.6
[M+Na]+ 392.02309 207.4
[M-H]- 368.02659 201.2
[M+NH4]+ 387.06769 208.8
[M+K]+ 407.99703 199.2
[M+H-H2O]+ 352.03113 182.0
[M+HCOO]- 414.03207 205.1
[M+CH3COO]- 428.04772 204.3
[M+Na-2H]- 390.00854 194.1
[M]+ 369.03332 196.1
[M]- 369.03442 196.1
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.