CID 135435554

Nsc683487

Structural Information

Molecular Formula
C12H13N3OS
SMILES
CN=C1C2CSCN2C(=O)C3=CC=CC=C3N1
InChI
InChI=1S/C12H13N3OS/c1-13-11-10-6-17-7-15(10)12(16)8-4-2-3-5-9(8)14-11/h2-5,10H,6-7H2,1H3,(H,13,14)
InChIKey
DNKYEJKYWUELHY-UHFFFAOYSA-N
Compound name
4-methylimino-1,3,3a,5-tetrahydro-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.07793 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.08521 154.6
[M+Na]+ 270.06715 161.8
[M-H]- 246.07065 158.6
[M+NH4]+ 265.11175 172.5
[M+K]+ 286.04109 160.8
[M+H-H2O]+ 230.07519 147.9
[M+HCOO]- 292.07613 168.0
[M+CH3COO]- 306.09178 165.5
[M+Na-2H]- 268.05260 156.8
[M]+ 247.07738 150.6
[M]- 247.07848 150.6
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.