CID 291093

38291-72-4

Structural Information

Molecular Formula
C14H13N3S
SMILES
C1C(NC2=CC=CC=C2NC1C3=CC=CS3)C#N
InChI
InChI=1S/C14H13N3S/c15-9-10-8-13(14-6-3-7-18-14)17-12-5-2-1-4-11(12)16-10/h1-7,10,13,16-17H,8H2
InChIKey
QMFYSUPTPDYBCQ-UHFFFAOYSA-N
Compound name
4-thiophen-2-yl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.08302 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.09030 163.8
[M+Na]+ 278.07224 172.5
[M-H]- 254.07574 166.3
[M+NH4]+ 273.11684 177.4
[M+K]+ 294.04618 168.1
[M+H-H2O]+ 238.08028 150.4
[M+HCOO]- 300.08122 172.4
[M+CH3COO]- 314.09687 172.1
[M+Na-2H]- 276.05769 164.0
[M]+ 255.08247 153.1
[M]- 255.08357 153.1
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.