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

65
Patents

247.9214 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.928676 146.6
[M+Na]+ 270.910618 156.2
[M-H]- 246.914124 151.5
[M+NH4]+ 265.955223 165.2
[M+K]+ 286.884558 146.9
[M+H-H2O]+ 230.918660 147.3
[M+HCOO]- 292.919601 160.3
[M+CH3COO]- 306.935251 187.1
[M+Na-2H]- 268.896066 150.5
[M]+ 247.92085142 149.6
[M]- 247.92194858 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