CID 100974

Methyl 4-amino-5-thiocyanato-o-anisate

Structural Information

Molecular Formula
C10H10N2O3S
SMILES
COC1=CC(=C(C=C1C(=O)OC)SC#N)N
InChI
InChI=1S/C10H10N2O3S/c1-14-8-4-7(12)9(16-5-11)3-6(8)10(13)15-2/h3-4H,12H2,1-2H3
InChIKey
IRGMWPMUTWZIIJ-UHFFFAOYSA-N
Compound name
methyl 4-amino-2-methoxy-5-thiocyanatobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

238.04121 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.04849 154.5
[M+Na]+ 261.03043 164.8
[M-H]- 237.03393 158.4
[M+NH4]+ 256.07503 170.8
[M+K]+ 277.00437 162.7
[M+H-H2O]+ 221.03847 141.9
[M+HCOO]- 283.03941 170.0
[M+CH3COO]- 297.05506 203.6
[M+Na-2H]- 259.01588 155.0
[M]+ 238.04066 153.5
[M]- 238.04176 153.5
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