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

2
Patents

195.01025 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.01753 145.9
[M+Na]+ 217.99947 155.4
[M-H]- 194.00297 149.5
[M+NH4]+ 213.04407 162.6
[M+K]+ 233.97341 149.0
[M+H-H2O]+ 178.00751 137.5
[M+HCOO]- 240.00845 163.2
[M+CH3COO]- 254.02410 190.5
[M+Na-2H]- 215.98492 149.8
[M]+ 195.00970 139.5
[M]- 195.01080 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