CID 163255706

Ethyl (z)-3-amino-3-(5-chloro-2-(4-chlorotriazol-1-yl)phenyl)prop-2-enoate

Structural Information

Molecular Formula
C13H12Cl2N4O2
SMILES
CCOC(=O)/C=C(/C1=C(C=CC(=C1)Cl)N2C=C(N=N2)Cl)\N
InChI
InChI=1S/C13H12Cl2N4O2/c1-2-21-13(20)6-10(16)9-5-8(14)3-4-11(9)19-7-12(15)17-18-19/h3-7H,2,16H2,1H3/b10-6-
InChIKey
PNTLALRXHCOWJD-POHAHGRESA-N
Compound name
ethyl (Z)-3-amino-3-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

326.03372 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.04100 170.7
[M+Na]+ 349.02294 180.3
[M-H]- 325.02644 172.9
[M+NH4]+ 344.06754 183.4
[M+K]+ 364.99688 174.1
[M+H-H2O]+ 309.03098 162.1
[M+HCOO]- 371.03192 181.5
[M+CH3COO]- 385.04757 205.7
[M+Na-2H]- 347.00839 170.4
[M]+ 326.03317 174.1
[M]- 326.03427 174.1
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

patents stripe