CID 333480

69540-76-7

Structural Information

Molecular Formula
C14H17N3S
SMILES
CSC1=NC2=CC=CC=C2N=C(C1)N3CCCC3
InChI
InChI=1S/C14H17N3S/c1-18-14-10-13(17-8-4-5-9-17)15-11-6-2-3-7-12(11)16-14/h2-3,6-7H,4-5,8-10H2,1H3
InChIKey
IVMCVGIHPGDYRC-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-2-pyrrolidin-1-yl-3H-1,5-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.11432 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.12160 159.7
[M+Na]+ 282.10354 167.1
[M-H]- 258.10704 164.5
[M+NH4]+ 277.14814 175.2
[M+K]+ 298.07748 165.9
[M+H-H2O]+ 242.11158 150.9
[M+HCOO]- 304.11252 172.8
[M+CH3COO]- 318.12817 170.3
[M+Na-2H]- 280.08899 160.7
[M]+ 259.11377 157.0
[M]- 259.11487 157.0
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.