CID 141006

23165-60-8

Structural Information

Molecular Formula
C8H6N2O3S
SMILES
COC1=CC(=C(C=C1)N=C=S)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O3S/c1-13-6-2-3-7(9-5-14)8(4-6)10(11)12/h2-4H,1H3
InChIKey
YVARXELMRLSEEG-UHFFFAOYSA-N
Compound name
1-isothiocyanato-4-methoxy-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

210.00992 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.01720 140.0
[M+Na]+ 232.99914 148.2
[M-H]- 209.00264 145.6
[M+NH4]+ 228.04374 158.9
[M+K]+ 248.97308 141.5
[M+H-H2O]+ 193.00718 137.9
[M+HCOO]- 255.00812 163.4
[M+CH3COO]- 269.02377 182.5
[M+Na-2H]- 230.98459 145.9
[M]+ 210.00937 141.6
[M]- 210.01047 141.6
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