CID 2800982

Ns00018709

Structural Information

Molecular Formula

C₁₈H₁₈N₆O₄S

SMILES

CCOC(=O)C(=NOC)C1=CSC(=N1)NC(=O)C2=NN(N=C2C)C3=CC=CC=C3

InChI

InChI=1S/C18H18N6O4S/c1-4-28-17(26)15(23-27-3)13-10-29-18(19-13)20-16(25)14-11(2)21-24(22-14)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3,(H,19,20,25)

InChIKey

LOKAEHXQLZIFAD-UHFFFAOYSA-N

Compound name

ethyl 2-methoxyimino-2-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 414.11102 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	415.118296	194.5
[M+Na]+	437.100238	202.5
[M-H]-	413.103744	202.8
[M+NH4]+	432.144843	203.7
[M+K]+	453.074178	199.4
[M+H-H2O]+	397.108280	184.5
[M+HCOO]-	459.109221	213.8
[M+CH3COO]-	473.124871	226.2
[M+Na-2H]-	435.085686	193.2
[M]+	414.11047142	202.9
[M]-	414.11156858	202.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.