CID 12635589

22133-98-8

Structural Information

Molecular Formula
C7H2Cl2N2O2S
SMILES
C1=C(C=C(C(=C1Cl)N=C=S)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H2Cl2N2O2S/c8-5-1-4(11(12)13)2-6(9)7(5)10-3-14/h1-2H
InChIKey
ARLQFLWEKBDYGQ-UHFFFAOYSA-N
Compound name
1,3-dichloro-2-isothiocyanato-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

247.9214 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.92868 146.6
[M+Na]+ 270.91062 156.2
[M-H]- 246.91412 151.5
[M+NH4]+ 265.95522 165.2
[M+K]+ 286.88456 146.9
[M+H-H2O]+ 230.91866 147.3
[M+HCOO]- 292.91960 160.3
[M+CH3COO]- 306.93525 187.1
[M+Na-2H]- 268.89607 150.5
[M]+ 247.92085 149.6
[M]- 247.92195 149.6
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