CID 145581

1-chloro-4-isothiocyanato-2-nitrobenzene

Structural Information

Molecular Formula
C7H3ClN2O2S
SMILES
C1=CC(=C(C=C1N=C=S)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H3ClN2O2S/c8-6-2-1-5(9-4-13)3-7(6)10(11)12/h1-3H
InChIKey
ZXGZBHIDSJXKLE-UHFFFAOYSA-N
Compound name
1-chloro-4-isothiocyanato-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

213.96037 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.96765 139.4
[M+Na]+ 236.94959 148.5
[M-H]- 212.95309 144.9
[M+NH4]+ 231.99419 159.0
[M+K]+ 252.92353 140.1
[M+H-H2O]+ 196.95763 139.0
[M+HCOO]- 258.95857 158.4
[M+CH3COO]- 272.97422 181.3
[M+Na-2H]- 234.93504 145.0
[M]+ 213.95982 141.2
[M]- 213.96092 141.2
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

patents stripe