CID 84829

4-isothiocyanatoaniline

Structural Information

Molecular Formula
C7H6N2S
SMILES
C1=CC(=CC=C1N)N=C=S
InChI
InChI=1S/C7H6N2S/c8-6-1-3-7(4-2-6)9-5-10/h1-4H,8H2
InChIKey
SBABYCHYIKHAAW-UHFFFAOYSA-N
Compound name
4-isothiocyanatoaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

150.02516 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.032436 126.9
[M+Na]+ 173.014378 135.7
[M-H]- 149.017884 132.0
[M+NH4]+ 168.058983 148.7
[M+K]+ 188.988318 132.3
[M+H-H2O]+ 133.022420 120.8
[M+HCOO]- 195.023361 149.9
[M+CH3COO]- 209.039011 179.4
[M+Na-2H]- 170.999826 132.2
[M]+ 150.02461142 126.4
[M]- 150.02570858 126.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe