CID 135409069

Nsc657577

Structural Information

Molecular Formula
C18H17BrN2O2S
SMILES
CC1(CC(=C(C(=O)C1)/C=N/C2=NC(=CS2)C3=CC=C(C=C3)Br)O)C
InChI
InChI=1S/C18H17BrN2O2S/c1-18(2)7-15(22)13(16(23)8-18)9-20-17-21-14(10-24-17)11-3-5-12(19)6-4-11/h3-6,9-10,22H,7-8H2,1-2H3/b20-9+
InChIKey
FQDUXOJMMWWRQF-AWQFTUOYSA-N
Compound name
2-[(E)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.0194 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.02668 176.5
[M+Na]+ 427.00862 188.9
[M-H]- 403.01212 188.1
[M+NH4]+ 422.05322 194.5
[M+K]+ 442.98256 175.5
[M+H-H2O]+ 387.01666 175.7
[M+HCOO]- 449.01760 192.5
[M+CH3COO]- 463.03325 189.9
[M+Na-2H]- 424.99407 178.4
[M]+ 404.01885 197.2
[M]- 404.01995 197.2
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.