CID 110016

68310-01-0

Structural Information

Molecular Formula
C7H5N3O2S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])SC#N)N
InChI
InChI=1S/C7H5N3O2S/c8-4-13-7-3-5(10(11)12)1-2-6(7)9/h1-3H,9H2
InChIKey
WDFILKFJEJDOEV-UHFFFAOYSA-N
Compound name
(2-amino-5-nitrophenyl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

195.01025 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.017526 145.9
[M+Na]+ 217.999468 155.4
[M-H]- 194.002974 149.5
[M+NH4]+ 213.044073 162.6
[M+K]+ 233.973408 149.0
[M+H-H2O]+ 178.007510 137.5
[M+HCOO]- 240.008451 163.2
[M+CH3COO]- 254.024101 190.5
[M+Na-2H]- 215.984916 149.8
[M]+ 195.00970142 139.5
[M]- 195.01079858 139.5
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