CID 5387457

Nsc623789

Structural Information

Molecular Formula
C18H15ClN4O2S
SMILES
COC1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NNC(N3)C4=CC=C(C=C4)Cl)S2
InChI
InChI=1S/C18H15ClN4O2S/c1-25-14-8-2-11(3-9-14)10-15-17(24)23-18(26-15)21-20-16(22-23)12-4-6-13(19)7-5-12/h2-10,16,20,22H,1H3/b15-10+
InChIKey
TXIYTMOAUMODBG-XNTDXEJSSA-N
Compound name
(7E)-3-(4-chlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3,4-dihydro-2H-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.06042 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.06770 187.3
[M+Na]+ 409.04964 199.0
[M-H]- 385.05314 191.1
[M+NH4]+ 404.09424 196.7
[M+K]+ 425.02358 189.1
[M+H-H2O]+ 369.05768 178.4
[M+HCOO]- 431.05862 193.8
[M+CH3COO]- 445.07427 196.2
[M+Na-2H]- 407.03509 187.2
[M]+ 386.05987 189.5
[M]- 386.06097 189.5
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.