CID 3032746

Carbanilic acid, 4-iodo-3-methyldithio-, methyl ester

Structural Information

Molecular Formula
C9H10INS2
SMILES
CC1=C(C=CC(=C1)NC(=S)SC)I
InChI
InChI=1S/C9H10INS2/c1-6-5-7(3-4-8(6)10)11-9(12)13-2/h3-5H,1-2H3,(H,11,12)
InChIKey
OTCRNUHPWKEHBT-UHFFFAOYSA-N
Compound name
methyl N-(4-iodo-3-methylphenyl)carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.92993 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.93721 153.6
[M+Na]+ 345.91915 154.8
[M-H]- 321.92265 150.4
[M+NH4]+ 340.96375 168.1
[M+K]+ 361.89309 155.6
[M+H-H2O]+ 305.92719 144.1
[M+HCOO]- 367.92813 162.0
[M+CH3COO]- 381.94378 196.5
[M+Na-2H]- 343.90460 142.0
[M]+ 322.92938 152.2
[M]- 322.93048 152.2
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.