CID 135417230

Nsc693229

Structural Information

Molecular Formula
C12H13N3S2
SMILES
CN=C1C2CSCN2C(=S)C3=CC=CC=C3N1
InChI
InChI=1S/C12H13N3S2/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
WVGZDWBCJJKRBW-UHFFFAOYSA-N
Compound name
4-methylimino-1,3,3a,5-tetrahydro-[1,3]thiazolo[4,3-c][1,4]benzodiazepine-10-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.05508 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.06236 158.8
[M+Na]+ 286.04430 165.8
[M-H]- 262.04780 162.0
[M+NH4]+ 281.08890 176.2
[M+K]+ 302.01824 163.7
[M+H-H2O]+ 246.05234 152.7
[M+HCOO]- 308.05328 166.5
[M+CH3COO]- 322.06893 168.6
[M+Na-2H]- 284.02975 158.9
[M]+ 263.05453 154.5
[M]- 263.05563 154.5
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.