CID 3071619

Brn 5451735

Structural Information

Molecular Formula
C15H15ClN4O2S
SMILES
CC(=NNC(=O)CSC1=NC=NC(=C1)OC2=CC=C(C=C2)Cl)C
InChI
InChI=1S/C15H15ClN4O2S/c1-10(2)19-20-13(21)8-23-15-7-14(17-9-18-15)22-12-5-3-11(16)4-6-12/h3-7,9H,8H2,1-2H3,(H,20,21)
InChIKey
ABBBRDQSCRMVGC-UHFFFAOYSA-N
Compound name
2-[6-(4-chlorophenoxy)pyrimidin-4-yl]sulfanyl-N-(propan-2-ylideneamino)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.06042 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.06770 177.3
[M+Na]+ 373.04964 184.7
[M-H]- 349.05314 182.7
[M+NH4]+ 368.09424 189.0
[M+K]+ 389.02358 179.2
[M+H-H2O]+ 333.05768 168.3
[M+HCOO]- 395.05862 191.3
[M+CH3COO]- 409.07427 215.1
[M+Na-2H]- 371.03509 179.8
[M]+ 350.05987 183.2
[M]- 350.06097 183.2
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.