CID 135409085

Nsc657608

Structural Information

Molecular Formula
C18H17N3O4S
SMILES
CC1(CC(=C(C(=O)C1)/C=N/C2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-])O)C
InChI
InChI=1S/C18H17N3O4S/c1-18(2)7-15(22)13(16(23)8-18)9-19-17-20-14(10-26-17)11-4-3-5-12(6-11)21(24)25/h3-6,9-10,22H,7-8H2,1-2H3/b19-9+
InChIKey
KACGYYXJDCUQSP-DJKKODMXSA-N
Compound name
3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.09396 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.10124 184.0
[M+Na]+ 394.08318 190.6
[M-H]- 370.08668 192.9
[M+NH4]+ 389.12778 197.7
[M+K]+ 410.05712 181.4
[M+H-H2O]+ 354.09122 180.3
[M+HCOO]- 416.09216 202.4
[M+CH3COO]- 430.10781 210.0
[M+Na-2H]- 392.06863 186.5
[M]+ 371.09341 183.6
[M]- 371.09451 183.6
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.