CID 3056930

Thiocyanic acid, 2-methoxy-5-nitrobenzyl ester

Structural Information

Molecular Formula
C9H8N2O3S
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])CSC#N
InChI
InChI=1S/C9H8N2O3S/c1-14-9-3-2-8(11(12)13)4-7(9)5-15-6-10/h2-4H,5H2,1H3
InChIKey
IJNOBAXRYUVXNC-UHFFFAOYSA-N
Compound name
(2-methoxy-5-nitrophenyl)methyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.02556 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.03284 152.6
[M+Na]+ 247.01478 162.2
[M-H]- 223.01828 156.7
[M+NH4]+ 242.05938 168.9
[M+K]+ 262.98872 156.0
[M+H-H2O]+ 207.02282 144.1
[M+HCOO]- 269.02376 169.4
[M+CH3COO]- 283.03941 194.2
[M+Na-2H]- 245.00023 156.4
[M]+ 224.02501 149.7
[M]- 224.02611 149.7
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.