CID 201774

6803-43-6

Structural Information

Molecular Formula
C7H3ClN2O2S
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])SC#N
InChI
InChI=1S/C7H3ClN2O2S/c8-5-1-2-7(13-4-9)6(3-5)10(11)12/h1-3H
InChIKey
BLMPTCDTQNCFJU-UHFFFAOYSA-N
Compound name
(4-chloro-2-nitrophenyl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.96037 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.96765 148.2
[M+Na]+ 236.94959 159.2
[M-H]- 212.95309 152.4
[M+NH4]+ 231.99419 165.7
[M+K]+ 252.92353 151.5
[M+H-H2O]+ 196.95763 141.4
[M+HCOO]- 258.95857 161.3
[M+CH3COO]- 272.97422 190.4
[M+Na-2H]- 234.93504 152.1
[M]+ 213.95982 145.2
[M]- 213.96092 145.2
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.