CID 1995467

587012-11-1

Structural Information

Molecular Formula
C18H17ClN4O2S2
SMILES
COC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CS3)Cl
InChI
InChI=1S/C18H17ClN4O2S2/c1-3-8-23-17(15-5-4-9-26-15)21-22-18(23)27-11-16(24)20-12-6-7-14(25-2)13(19)10-12/h3-7,9-10H,1,8,11H2,2H3,(H,20,24)
InChIKey
QRDSXARFWNRPKI-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-methoxyphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.04816 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.05544 195.3
[M+Na]+ 443.03738 206.9
[M-H]- 419.04088 203.2
[M+NH4]+ 438.08198 207.5
[M+K]+ 459.01132 198.9
[M+H-H2O]+ 403.04542 188.0
[M+HCOO]- 465.04636 205.1
[M+CH3COO]- 479.06201 205.5
[M+Na-2H]- 441.02283 191.3
[M]+ 420.04761 204.7
[M]- 420.04871 204.7
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.