CID 87275

Einecs 241-733-8

Structural Information

Molecular Formula
C16H14Cl2N4O4S
SMILES
C1CS(=O)(=O)CCN1C2=CC=C(C=C2)N=NC3=C(C=C(C=C3Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C16H14Cl2N4O4S/c17-14-9-13(22(23)24)10-15(18)16(14)20-19-11-1-3-12(4-2-11)21-5-7-27(25,26)8-6-21/h1-4,9-10H,5-8H2
InChIKey
LDQKKASRFRIRPV-UHFFFAOYSA-N
Compound name
(2,6-dichloro-4-nitrophenyl)-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]diazene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

428.0113 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.01858 191.8
[M+Na]+ 451.00052 198.3
[M-H]- 427.00402 201.4
[M+NH4]+ 446.04512 203.1
[M+K]+ 466.97446 189.1
[M+H-H2O]+ 411.00856 188.0
[M+HCOO]- 473.00950 202.8
[M+CH3COO]- 487.02515 221.5
[M+Na-2H]- 448.98597 196.3
[M]+ 428.01075 194.1
[M]- 428.01185 194.1
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