CID 21447952

{[(1h-1,3-benzodiazol-2-yl)methyl]sulfanyl}carbonitrile

Structural Information

Molecular Formula
C9H7N3S
SMILES
C1=CC=C2C(=C1)NC(=N2)CSC#N
InChI
InChI=1S/C9H7N3S/c10-6-13-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2,(H,11,12)
InChIKey
NPYHFFYLECPPGJ-UHFFFAOYSA-N
Compound name
1H-benzimidazol-2-ylmethyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

189.03607 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.04335 141.8
[M+Na]+ 212.02529 154.7
[M-H]- 188.02879 142.7
[M+NH4]+ 207.06989 159.9
[M+K]+ 227.99923 149.2
[M+H-H2O]+ 172.03333 128.7
[M+HCOO]- 234.03427 155.9
[M+CH3COO]- 248.04992 153.5
[M+Na-2H]- 210.01074 146.4
[M]+ 189.03552 139.2
[M]- 189.03662 139.2
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

patents stripe